N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide

C18H12ClNO3S — CID 26718880

IUPACN-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H12ClNO3S/c19-12-3-1-11(2-4-12)16-7-8-17(24-16)18(21)20-13-5-6-14-15(9-13)23-10-22-14/h1-9H,10H2,(H,20,21)
InChIKeyDRTJFFAYCWNYRP-UHFFFAOYSA-N
MW357.82 g/mol
LogP5.05
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide (PubChem CID 26718880) has the molecular formula C18H12ClNO3S and a molecular weight of 357.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide
PubChem CID26718880
Molecular FormulaC18H12ClNO3S
Molecular Weight357.82 g/mol
Exact Mass357.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H12ClNO3S/c19-12-3-1-11(2-4-12)16-7-8-17(24-16)18(21)20-13-5-6-14-15(9-13)23-10-22-14/h1-9H,10H2,(H,20,21)
InChIKeyDRTJFFAYCWNYRP-UHFFFAOYSA-N
XLogP5.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.82
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 15988828
N-(1,3-benzodioxol-5-yl)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504429
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109092867
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2582289
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
2-N-(1,3-benzodioxol-5-yl)-6-N-(3,4-difluorophenyl)pyridine-2,6-dicarboxamide
CID 109101072
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
N-(1,3-benzodioxol-5-yl)-5-(4-chloroanilino)pyrazine-2-carboxamide
CID 109292906
N-[3-(2-amino-2-oxoethoxy)phenyl]-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 18155395

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide (CID 26718880) is N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide?
The InChIKey is DRTJFFAYCWNYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3S/c19-12-3-1-11(2-4-12)16-7-8-17(24-16)18(21)20-13-5-6-14-15(9-13)23-10-22-14/h1-9H,10H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide has a molecular weight of 357.82 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 26718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).