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ZINC00930408,ASN 04426293, 1-(phenylmethyl)-5-thiophen-2-yl-6,7,8,9-te

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摘 要:ZINC00930408,ASN 04426293, 1-(phenylmethyl)-5-thiophen-2-yl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,,2-f][1,4]diazepin-2-one,Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N(C(=O)CN=C3C4=CC=CS4)CC5=CC=CC=C5,InChI: InChI=1/C22H20N2OS2/c25-19-13-23-21(18-11-6-12
[Synonyms]
ZINC00930408
ASN 04426293

[Structure]
ZINC00930408,ASN 04426293, 1-(phenylmethyl)-5-thiophen-2-yl-6,7,8,9-te

[ Properties Computed from Structure]
Molecular Weight392.537 [g/mol]
Molecular FormulaC22H20N2OS2
XLogP2.8
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass392.101705
MonoIsotopic Mass392.101705
Topological Polar Surface Area32.7
Heavy Atom Count27
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(phenylmethyl)-5-thiophen-2-yl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,
2-f][1,4]diazepin-2-one
Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N(C(=O)CN=C3C4=CC=CS4)CC5=CC=CC=C5
InChI: InChI=1/C22H20N2OS2/c25-19-13-23-21(18-11-6-12-26-18)20-16-9-4-5-10-17
(16)27-22(20)24(19)14-15-7-2-1-3-8-15/h1-3,6-8,11-12H,4-5,9-10,13-14H2

 
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