(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H14N2O3S — CID 114957413

IUPAC(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccncc1CNC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C15H14N2O3S/c1-10-6-7-16-8-11(10)9-17-15(20)13-4-2-12(21-13)3-5-14(18)19/h2-8H,9H2,1H3,(H,17,20)(H,18,19)/b5-3+
InChIKeyRLKYUMGNKCDVOA-HWKANZROSA-N
MW302.36 g/mol
LogP2.48
Rot. Bonds5

About (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 114957413) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID114957413
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccncc1CNC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C15H14N2O3S/c1-10-6-7-16-8-11(10)9-17-15(20)13-4-2-12(21-13)3-5-14(18)19/h2-8H,9H2,1H3,(H,17,20)(H,18,19)/b5-3+
InChIKeyRLKYUMGNKCDVOA-HWKANZROSA-N
XLogP2.48
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 ≤ 52.48
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

3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76989072
5-(3-aminoprop-1-ynyl)-N-[(4-methyl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 114957354
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 77009155
4-[(4-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
CID 114957277
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 114957413) is (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccncc1CNC(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RLKYUMGNKCDVOA-HWKANZROSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-6-7-16-8-11(10)9-17-15(20)13-4-2-12(21-13)3-5-14(18)19/h2-8H,9H2,1H3,(H,17,20)(H,18,19)/b5-3+.
What are the key properties of (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-methyl-3-pyridinyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 114957413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).