3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C14H17NO3S — CID 77051935

IUPAC3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(NC(=O)c2sccc2C=CC(=O)O)CCCC1
InChIInChI=1S/C14H17NO3S/c1-14(7-2-3-8-14)15-13(18)12-10(6-9-19-12)4-5-11(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyMZHDNOUMVDKOKU-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.91
Rot. Bonds4

About 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77051935) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77051935
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(NC(=O)c2sccc2C=CC(=O)O)CCCC1
InChIInChI=1S/C14H17NO3S/c1-14(7-2-3-8-14)15-13(18)12-10(6-9-19-12)4-5-11(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyMZHDNOUMVDKOKU-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017621
(E)-3-[2-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015
(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 114952495
3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77006999
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77051935) is 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CC1(NC(=O)c2sccc2C=CC(=O)O)CCCC1.
What is the InChIKey of 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MZHDNOUMVDKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(7-2-3-8-14)15-13(18)12-10(6-9-19-12)4-5-11(16)17/h4-6,9H,2-3,7-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77051935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).