N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide

C33H25N3O3S2 — CID 18910940

IUPACN-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)COc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C33H25N3O3S2/c34-20-28-29(23-11-4-1-5-12-23)22-40-33(28)36-32(38)31(24-13-6-2-7-14-24)41-27-18-10-15-25(19-27)35-30(37)21-39-26-16-8-3-9-17-26/h1-19,22,31H,21H2,(H,35,37)(H,36,38)
InChIKeyLCTUDZMOPYHMAM-UHFFFAOYSA-N
MW575.72 g/mol
LogP7.78
Rot. Bonds10

About N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide

N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 18910940) has the molecular formula C33H25N3O3S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID18910940
Molecular FormulaC33H25N3O3S2
Molecular Weight575.72 g/mol
Exact Mass575.13
IUPAC NameN-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)COc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C33H25N3O3S2/c34-20-28-29(23-11-4-1-5-12-23)22-40-33(28)36-32(38)31(24-13-6-2-7-14-24)41-27-18-10-15-25(19-27)35-30(37)21-39-26-16-8-3-9-17-26/h1-19,22,31H,21H2,(H,35,37)(H,36,38)
InChIKeyLCTUDZMOPYHMAM-UHFFFAOYSA-N
XLogP7.78
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18910839
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
methyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910936
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910937
3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18910544
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910676
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911466
4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898241

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide (CID 18910940) is N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide is N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)COc2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is LCTUDZMOPYHMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O3S2/c34-20-28-29(23-11-4-1-5-12-23)22-40-33(28)36-32(38)31(24-13-6-2-7-14-24)41-27-18-10-15-25(19-27)35-30(37)21-39-26-16-8-3-9-17-26/h1-19,22,31H,21H2,(H,35,37)(H,36,38).
What are the key properties of N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 575.72 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 18910940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).