N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

C21H20N2O2S2 — CID 18906207

IUPACN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)c3cccs3)c2)cc1C
InChIInChI=1S/C21H20N2O2S2/c1-14-8-9-17(11-15(14)2)22-20(24)13-27-18-6-3-5-16(12-18)23-21(25)19-7-4-10-26-19/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAFQZZQSOVDHPSM-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.35
Rot. Bonds6

About N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906207) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906207
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2cccc(NC(=O)c3cccs3)c2)cc1C
InChIInChI=1S/C21H20N2O2S2/c1-14-8-9-17(11-15(14)2)22-20(24)13-27-18-6-3-5-16(12-18)23-21(25)19-7-4-10-26-19/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAFQZZQSOVDHPSM-UHFFFAOYSA-N
XLogP5.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298764
N-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906203
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298769
N-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298761
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907359
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22775651
N-[3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
CID 31516052
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911138
N-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 119701086

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906207) is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)CSc2cccc(NC(=O)c3cccs3)c2)cc1C.
What is the InChIKey of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is AFQZZQSOVDHPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-14-8-9-17(11-15(14)2)22-20(24)13-27-18-6-3-5-16(12-18)23-21(25)19-7-4-10-26-19/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).