3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C15H14N2O3S — CID 76909096

IUPAC3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(NC(=O)c1cncc(C=CC(=O)O)c1)c1cccs1
InChIInChI=1S/C15H14N2O3S/c1-10(13-3-2-6-21-13)17-15(20)12-7-11(8-16-9-12)4-5-14(18)19/h2-10H,1H3,(H,17,20)(H,18,19)
InChIKeyBFHNRELDIGLRGA-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.73
Rot. Bonds5

About 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76909096) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76909096
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(NC(=O)c1cncc(C=CC(=O)O)c1)c1cccs1
InChIInChI=1S/C15H14N2O3S/c1-10(13-3-2-6-21-13)17-15(20)12-7-11(8-16-9-12)4-5-14(18)19/h2-10H,1H3,(H,17,20)(H,18,19)
InChIKeyBFHNRELDIGLRGA-UHFFFAOYSA-N
XLogP2.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.73
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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Related Compounds

(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439
3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77006999
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015
2-[(5-methylpyridine-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284033
3-methyl-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 7918060
N-(1-thiophen-2-ylethyl)pyridazine-4-carboxamide
CID 91510473
4-benzoyl-N-(1-thiophen-2-ylethyl)benzamide
CID 17431646
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
6-chloro-N-(1-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 42907558

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 76909096) is 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CC(NC(=O)c1cncc(C=CC(=O)O)c1)c1cccs1.
What is the InChIKey of 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BFHNRELDIGLRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10(13-3-2-6-21-13)17-15(20)12-7-11(8-16-9-12)4-5-14(18)19/h2-10H,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76909096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).