4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide

C21H17N3OS — CID 53002068

IUPAC4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESO=C(NCc1cccnc1)c1scc(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H17N3OS/c25-21(23-14-16-7-6-10-22-13-16)20-19(24-11-4-5-12-24)18(15-26-20)17-8-2-1-3-9-17/h1-13,15H,14H2,(H,23,25)
InChIKeyWZBBHKMESUPTNK-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.53
Rot. Bonds5

About 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide

4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide (PubChem CID 53002068) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide
PubChem CID53002068
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide
SMILESO=C(NCc1cccnc1)c1scc(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H17N3OS/c25-21(23-14-16-7-6-10-22-13-16)20-19(24-11-4-5-12-24)18(15-26-20)17-8-2-1-3-9-17/h1-13,15H,14H2,(H,23,25)
InChIKeyWZBBHKMESUPTNK-UHFFFAOYSA-N
XLogP4.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
The IUPAC name of 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide (CID 53002068) is 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide.
What is the SMILES notation for 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
The canonical SMILES for 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide is O=C(NCc1cccnc1)c1scc(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
The InChIKey is WZBBHKMESUPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c25-21(23-14-16-7-6-10-22-13-16)20-19(24-11-4-5-12-24)18(15-26-20)17-8-2-1-3-9-17/h1-13,15H,14H2,(H,23,25).
What are the key properties of 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide?
4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(pyridin-3-ylmethyl)-3-pyrrol-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 53002068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).