N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

C26H21ClN2O3S2 — CID 23100908

IUPACN-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccs3)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C26H21ClN2O3S2/c1-32-22-14-11-19(16-21(22)27)29-26(31)24(17-6-3-2-4-7-17)34-20-12-9-18(10-13-20)28-25(30)23-8-5-15-33-23/h2-16,24H,1H3,(H,28,30)(H,29,31)
InChIKeyLLLRSICJQNLRMP-UHFFFAOYSA-N
MW509.05 g/mol
LogP7.13
Rot. Bonds8

About N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 23100908) has the molecular formula C26H21ClN2O3S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID23100908
Molecular FormulaC26H21ClN2O3S2
Molecular Weight509.05 g/mol
Exact Mass508.07
IUPAC NameN-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccs3)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C26H21ClN2O3S2/c1-32-22-14-11-19(16-21(22)27)29-26(31)24(17-6-3-2-4-7-17)34-20-12-9-18(10-13-20)28-25(30)23-8-5-15-33-23/h2-16,24H,1H3,(H,28,30)(H,29,31)
InChIKeyLLLRSICJQNLRMP-UHFFFAOYSA-N
XLogP7.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23099768
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22189332
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22782420
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 23100908) is N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is COc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3cccs3)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is LLLRSICJQNLRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O3S2/c1-32-22-14-11-19(16-21(22)27)29-26(31)24(17-6-3-2-4-7-17)34-20-12-9-18(10-13-20)28-25(30)23-8-5-15-33-23/h2-16,24H,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23100908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).