5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid

C13H17NO3S — CID 76931596

IUPAC5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
SMILESCc1ccsc1C=CC(=O)NCCCCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-10-7-9-18-11(10)5-6-12(15)14-8-3-2-4-13(16)17/h5-7,9H,2-4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeySDGJVXSDWQPUJQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.44
Rot. Bonds7

About 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid

5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid (PubChem CID 76931596) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
PubChem CID76931596
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
SMILESCc1ccsc1C=CC(=O)NCCCCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-10-7-9-18-11(10)5-6-12(15)14-8-3-2-4-13(16)17/h5-7,9H,2-4,8H2,1H3,(H,14,15)(H,16,17)
InChIKeySDGJVXSDWQPUJQ-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic 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)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(Z)-N'-(2-chloroacetyl)-3-(3-methylthiophen-2-yl)prop-2-enehydrazide
CID 6141778
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
(E)-N-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115701251
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid (CID 76931596) is 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid is Cc1ccsc1C=CC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid?
The InChIKey is SDGJVXSDWQPUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-7-9-18-11(10)5-6-12(15)14-8-3-2-4-13(16)17/h5-7,9H,2-4,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid?
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 76931596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).