1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide

C18H17ClN2OS — CID 55620017

IUPAC1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cccn1Cc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN2OS/c1-13(16-9-10-17(19)23-16)20-18(22)15-8-5-11-21(15)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,20,22)
InChIKeyAAGUVABWWOMNOO-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.74
Rot. Bonds5

About 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide

1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 55620017) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide
PubChem CID55620017
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cccn1Cc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN2OS/c1-13(16-9-10-17(19)23-16)20-18(22)15-8-5-11-21(15)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,20,22)
InChIKeyAAGUVABWWOMNOO-UHFFFAOYSA-N
XLogP4.74
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide (CID 55620017) is 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide is CC(NC(=O)c1cccn1Cc1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is AAGUVABWWOMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-13(16-9-10-17(19)23-16)20-18(22)15-8-5-11-21(15)12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,20,22).
What are the key properties of 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide?
1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 344.87 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 55620017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).