4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide

C17H16N2O2S — CID 90550468

IUPAC4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cc(C)cs1
InChIInChI=1S/C17H16N2O2S/c1-12-10-15(22-11-12)17(21)19-9-5-7-13-6-3-4-8-14(13)16(20)18-2/h3-4,6,8,10-11H,9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyWGGJWJISNIYGKM-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.20
Rot. Bonds3

About 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide

4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide (PubChem CID 90550468) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
PubChem CID90550468
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cc(C)cs1
InChIInChI=1S/C17H16N2O2S/c1-12-10-15(22-11-12)17(21)19-9-5-7-13-6-3-4-8-14(13)16(20)18-2/h3-4,6,8,10-11H,9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyWGGJWJISNIYGKM-UHFFFAOYSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?
The IUPAC name of 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide (CID 90550468) is 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide is CNC(=O)c1ccccc1C#CCNC(=O)c1cc(C)cs1.
What is the InChIKey of 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?
The InChIKey is WGGJWJISNIYGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-10-15(22-11-12)17(21)19-9-5-7-13-6-3-4-8-14(13)16(20)18-2/h3-4,6,8,10-11H,9H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide?
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide is sourced from PubChem (CID 90550468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).