N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide

C28H26N2O2S2 — CID 18906360

IUPACN-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O2S2/c1-19(2)20-13-15-22(16-14-20)29-28(32)26(21-8-4-3-5-9-21)34-24-11-6-10-23(18-24)30-27(31)25-12-7-17-33-25/h3-19,26H,1-2H3,(H,29,32)(H,30,31)
InChIKeyJWWMSGDFIKZKKM-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.60
Rot. Bonds8

About N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906360) has the molecular formula C28H26N2O2S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906360
Molecular FormulaC28H26N2O2S2
Molecular Weight486.66 g/mol
Exact Mass486.14
IUPAC NameN-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)cc1
InChIInChI=1S/C28H26N2O2S2/c1-19(2)20-13-15-22(16-14-20)29-28(32)26(21-8-4-3-5-9-21)34-24-11-6-10-23(18-24)30-27(31)25-12-7-17-33-25/h3-19,26H,1-2H3,(H,29,32)(H,30,31)
InChIKeyJWWMSGDFIKZKKM-UHFFFAOYSA-N
XLogP7.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394
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-(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
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312177
N-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906175
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906360) is N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide is CC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3cccs3)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is JWWMSGDFIKZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S2/c1-19(2)20-13-15-22(16-14-20)29-28(32)26(21-8-4-3-5-9-21)34-24-11-6-10-23(18-24)30-27(31)25-12-7-17-33-25/h3-19,26H,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).