3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H12N2O3S — CID 76906560

IUPAC3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cccc(NC(=O)c2ccc(C=CC(=O)O)s2)n1
InChIInChI=1S/C14H12N2O3S/c1-9-3-2-4-12(15-9)16-14(19)11-7-5-10(20-11)6-8-13(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)
InChIKeyQJLPEDGTEVRQHT-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.80
Rot. Bonds4

About 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76906560) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76906560
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1cccc(NC(=O)c2ccc(C=CC(=O)O)s2)n1
InChIInChI=1S/C14H12N2O3S/c1-9-3-2-4-12(15-9)16-14(19)11-7-5-10(20-11)6-8-13(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)
InChIKeyQJLPEDGTEVRQHT-UHFFFAOYSA-N
XLogP2.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76906560) is 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1cccc(NC(=O)c2ccc(C=CC(=O)O)s2)n1.
What is the InChIKey of 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QJLPEDGTEVRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-3-2-4-12(15-9)16-14(19)11-7-5-10(20-11)6-8-13(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76906560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).