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

C26H21N3O3S2 — CID 18906394

IUPACN-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O3S2/c27-24(30)18-11-13-19(14-12-18)28-26(32)23(17-6-2-1-3-7-17)34-21-9-4-8-20(16-21)29-25(31)22-10-5-15-33-22/h1-16,23H,(H2,27,30)(H,28,32)(H,29,31)
InChIKeyDVLQEEBGCXSCFB-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.57
Rot. Bonds8

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

N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906394) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906394
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC NameN-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O3S2/c27-24(30)18-11-13-19(14-12-18)28-26(32)23(17-6-2-1-3-7-17)34-21-9-4-8-20(16-21)29-25(31)22-10-5-15-33-22/h1-16,23H,(H2,27,30)(H,28,32)(H,29,31)
InChIKeyDVLQEEBGCXSCFB-UHFFFAOYSA-N
XLogP5.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906343
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906340
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23099768
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911181
N-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906175
ethyl 2-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911199

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906394) is N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is NC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is DVLQEEBGCXSCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c27-24(30)18-11-13-19(14-12-18)28-26(32)23(17-6-2-1-3-7-17)34-21-9-4-8-20(16-21)29-25(31)22-10-5-15-33-22/h1-16,23H,(H2,27,30)(H,28,32)(H,29,31).
What are the key properties of N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).