4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide

C35H29N5O3S3 — CID 19317859

IUPAC4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C#N)c2ccccc2)c1
InChIInChI=1S/C35H29N5O3S3/c1-22-27(21-36)34(46-30(22)32(41)37-24-14-7-4-8-15-24)40-33(42)31(23-12-5-3-6-13-23)45-26-17-11-16-25(20-26)38-35(44)39-28-18-9-10-19-29(28)43-2/h3-20,31H,1-2H3,(H,37,41)(H,40,42)(H2,38,39,44)
InChIKeyFBHIESIWLVCHDT-UHFFFAOYSA-N
MW663.85 g/mol
LogP8.47
Rot. Bonds10

About 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide

4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19317859) has the molecular formula C35H29N5O3S3 and a molecular weight of 663.85 g/mol. Its IUPAC name is 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID19317859
Molecular FormulaC35H29N5O3S3
Molecular Weight663.85 g/mol
Exact Mass663.14
IUPAC Name4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C#N)c2ccccc2)c1
InChIInChI=1S/C35H29N5O3S3/c1-22-27(21-36)34(46-30(22)32(41)37-24-14-7-4-8-15-24)40-33(42)31(23-12-5-3-6-13-23)45-26-17-11-16-25(20-26)38-35(44)39-28-18-9-10-19-29(28)43-2/h3-20,31H,1-2H3,(H,37,41)(H,40,42)(H2,38,39,44)
InChIKeyFBHIESIWLVCHDT-UHFFFAOYSA-N
XLogP8.47
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 18911873
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 19318196
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide (CID 19317859) is 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C#N)c2ccccc2)c1.
What is the InChIKey of 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is FBHIESIWLVCHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O3S3/c1-22-27(21-36)34(46-30(22)32(41)37-24-14-7-4-8-15-24)40-33(42)31(23-12-5-3-6-13-23)45-26-17-11-16-25(20-26)38-35(44)39-28-18-9-10-19-29(28)43-2/h3-20,31H,1-2H3,(H,37,41)(H,40,42)(H2,38,39,44).
What are the key properties of 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 663.85 g/mol, XLogP of 8.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19317859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).