N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide

C20H17ClN2O3S — CID 2918908

IUPACN-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
SMILESCOc1ccc(NC(NC(=O)c2ccccc2)C(=O)c2cccs2)cc1Cl
InChIInChI=1S/C20H17ClN2O3S/c1-26-16-10-9-14(12-15(16)21)22-19(18(24)17-8-5-11-27-17)23-20(25)13-6-3-2-4-7-13/h2-12,19,22H,1H3,(H,23,25)
InChIKeyDTWIORGDCMHJEM-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.46
Rot. Bonds7

About N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide

N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide (PubChem CID 2918908) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
PubChem CID2918908
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
SMILESCOc1ccc(NC(NC(=O)c2ccccc2)C(=O)c2cccs2)cc1Cl
InChIInChI=1S/C20H17ClN2O3S/c1-26-16-10-9-14(12-15(16)21)22-19(18(24)17-8-5-11-27-17)23-20(25)13-6-3-2-4-7-13/h2-12,19,22H,1H3,(H,23,25)
InChIKeyDTWIORGDCMHJEM-UHFFFAOYSA-N
XLogP4.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(5-chloro-2-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 1323835
N-[(1R)-1-(2,5-dimethoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 34318112
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-[(1S)-2-oxo-1-(4-sulfamoylanilino)-2-thiophen-2-ylethyl]benzamide
CID 7470378
N-[(1R)-1-(2-ethoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide
CID 1161225
N-[(3-chloro-4-methoxyphenyl)carbamoyl]thiophene-2-carboxamide
CID 110866426
N-[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 2712885
N-[(1S)-1-(naphthalen-2-ylamino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 1000427
N-[(1S)-1-(3-methylanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 7329890
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
N-[(1S)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1120893
N-[(1R)-1-(3-chloro-4-methoxyanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1120894

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide (CID 2918908) is N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide is COc1ccc(NC(NC(=O)c2ccccc2)C(=O)c2cccs2)cc1Cl.
What is the InChIKey of N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide?
The InChIKey is DTWIORGDCMHJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-26-16-10-9-14(12-15(16)21)22-19(18(24)17-8-5-11-27-17)23-20(25)13-6-3-2-4-7-13/h2-12,19,22H,1H3,(H,23,25).
What are the key properties of N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide?
N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide has a molecular weight of 400.89 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-methoxyanilino)-2-oxo-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 2918908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).