3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C13H17NO3S — CID 54971190

IUPAC3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)CCNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H17NO3S/c1-9(2)7-8-14-13(17)11-5-3-10(18-11)4-6-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyXCURKUKKSWZWDZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.62
Rot. Bonds6

About 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 54971190) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID54971190
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)CCNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H17NO3S/c1-9(2)7-8-14-13(17)11-5-3-10(18-11)4-6-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyXCURKUKKSWZWDZ-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(3-methylbutylcarbamoyl)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-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 113494230
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
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
(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106295453
(E)-3-[5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 80684647
(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106422685
3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79381490
3-[5-[methyl(4-methylpentan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76912113
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 54971190) is 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CC(C)CCNC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XCURKUKKSWZWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)7-8-14-13(17)11-5-3-10(18-11)4-6-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54971190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).