N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide

C23H20ClN3O2S2 — CID 5003146

IUPACN-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)Nc1cccc(Cl)c1
InChIInChI=1S/C23H20ClN3O2S2/c24-16-5-3-6-17(13-16)26-22(28)15-31-21-14-27(19-8-2-1-7-18(19)21)11-10-25-23(29)20-9-4-12-30-20/h1-9,12-14H,10-11,15H2,(H,25,29)(H,26,28)
InChIKeyZVZYTXMAINJFQI-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.52
Rot. Bonds8

About N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide

N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 5003146) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID5003146
Molecular FormulaC23H20ClN3O2S2
Molecular Weight470.02 g/mol
Exact Mass469.07
IUPAC NameN-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)Nc1cccc(Cl)c1
InChIInChI=1S/C23H20ClN3O2S2/c24-16-5-3-6-17(13-16)26-22(28)15-31-21-14-27(19-8-2-1-7-18(19)21)11-10-25-23(29)20-9-4-12-30-20/h1-9,12-14H,10-11,15H2,(H,25,29)(H,26,28)
InChIKeyZVZYTXMAINJFQI-UHFFFAOYSA-N
XLogP5.52
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 3275644
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 4581043
N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211
N-(3-chlorophenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902406
2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4215918
N-[2-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 4118800
N-[3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
CID 31516052
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
CID 4301484
N-(3-chlorophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922768
2,6-difluoro-N-[2-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3428595
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3559364

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide (CID 5003146) is N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide is O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)Nc1cccc(Cl)c1.
What is the InChIKey of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is ZVZYTXMAINJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c24-16-5-3-6-17(13-16)26-22(28)15-31-21-14-27(19-8-2-1-7-18(19)21)11-10-25-23(29)20-9-4-12-30-20/h1-9,12-14H,10-11,15H2,(H,25,29)(H,26,28).
What are the key properties of N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 5003146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).