N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

C20H15NO4S2 — CID 19299729

IUPACN-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(CSc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15NO4S2/c22-16(13-6-7-17-18(9-13)25-12-24-17)11-27-15-4-1-3-14(10-15)21-20(23)19-5-2-8-26-19/h1-10H,11-12H2,(H,21,23)
InChIKeyLCVXADHIUUVNAU-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.70
Rot. Bonds6

About N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 19299729) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID19299729
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(CSc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15NO4S2/c22-16(13-6-7-17-18(9-13)25-12-24-17)11-27-15-4-1-3-14(10-15)21-20(23)19-5-2-8-26-19/h1-10H,11-12H2,(H,21,23)
InChIKeyLCVXADHIUUVNAU-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301116
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19299693
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301170
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298764
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301404
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906203
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906207
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 19299729) is N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is O=C(CSc1cccc(NC(=O)c2cccs2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is LCVXADHIUUVNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c22-16(13-6-7-17-18(9-13)25-12-24-17)11-27-15-4-1-3-14(10-15)21-20(23)19-5-2-8-26-19/h1-10H,11-12H2,(H,21,23).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 19299729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).