N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C18H17ClN2OS — CID 2742285

IUPACN-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1Cc1cccs1
InChIInChI=1S/C18H17ClN2OS/c1-12-10-17(13(2)21(12)11-16-4-3-9-23-16)18(22)20-15-7-5-14(19)6-8-15/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyZWXCFCHKKPQMEA-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.12
Rot. Bonds4

About N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 2742285) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID2742285
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC NameN-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1Cc1cccs1
InChIInChI=1S/C18H17ClN2OS/c1-12-10-17(13(2)21(12)11-16-4-3-9-23-16)18(22)20-15-7-5-14(19)6-8-15/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyZWXCFCHKKPQMEA-UHFFFAOYSA-N
XLogP5.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 2742285) is N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1Cc1cccs1.
What is the InChIKey of N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is ZWXCFCHKKPQMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-12-10-17(13(2)21(12)11-16-4-3-9-23-16)18(22)20-15-7-5-14(19)6-8-15/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 344.87 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 2742285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).