4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

C13H13ClN2O2S — CID 9087892

IUPAC4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C13H13ClN2O2S/c1-8(17)9-5-11(15-6-9)13(18)16(2)7-10-3-4-12(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyYIHBWEXLWZABMD-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.20
Rot. Bonds4

About 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 9087892) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID9087892
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C13H13ClN2O2S/c1-8(17)9-5-11(15-6-9)13(18)16(2)7-10-3-4-12(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyYIHBWEXLWZABMD-UHFFFAOYSA-N
XLogP3.20
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 17480468
4-acetyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 9089491
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 54906056
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31282206
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 103601272
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
CID 61116554
4-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 55580589
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 9107741
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
2-(5-acetyl-2-methoxyphenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 39735841

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 9087892) is 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(Cl)s2)c1.
What is the InChIKey of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is YIHBWEXLWZABMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8(17)9-5-11(15-6-9)13(18)16(2)7-10-3-4-12(14)19-10/h3-6,15H,7H2,1-2H3.
What are the key properties of 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 296.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9087892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).