(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H14N4O3S — CID 80684647

IUPAC(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1cnc(CCNC(=O)c2ccc(/C=C/C(=O)O)s2)n1
InChIInChI=1S/C13H14N4O3S/c1-17-8-15-11(16-17)6-7-14-13(20)10-4-2-9(21-10)3-5-12(18)19/h2-5,8H,6-7H2,1H3,(H,14,20)(H,18,19)/b5-3+
InChIKeyBGQXGGQLUZEKOE-HWKANZROSA-N
MW306.35 g/mol
LogP0.95
Rot. Bonds6

About (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 80684647) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID80684647
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCn1cnc(CCNC(=O)c2ccc(/C=C/C(=O)O)s2)n1
InChIInChI=1S/C13H14N4O3S/c1-17-8-15-11(16-17)6-7-14-13(20)10-4-2-9(21-10)3-5-12(18)19/h2-5,8H,6-7H2,1H3,(H,14,20)(H,18,19)/b5-3+
InChIKeyBGQXGGQLUZEKOE-HWKANZROSA-N
XLogP0.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106422685
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 113494230
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76989072
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375248
3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 77009155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 80684647) is (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is Cn1cnc(CCNC(=O)c2ccc(/C=C/C(=O)O)s2)n1.
What is the InChIKey of (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BGQXGGQLUZEKOE-HWKANZROSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17-8-15-11(16-17)6-7-14-13(20)10-4-2-9(21-10)3-5-12(18)19/h2-5,8H,6-7H2,1H3,(H,14,20)(H,18,19)/b5-3+.
What are the key properties of (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 306.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 80684647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).