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

C15H19NO3S — CID 77007770

IUPAC3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(NC(=O)c2sccc2C=CC(=O)O)CCCCC1
InChIInChI=1S/C15H19NO3S/c1-15(8-3-2-4-9-15)16-14(19)13-11(7-10-20-13)5-6-12(17)18/h5-7,10H,2-4,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyFNXZHQAQVINMET-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.30
Rot. Bonds4

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

3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007770) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77007770
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1(NC(=O)c2sccc2C=CC(=O)O)CCCCC1
InChIInChI=1S/C15H19NO3S/c1-15(8-3-2-4-9-15)16-14(19)13-11(7-10-20-13)5-6-12(17)18/h5-7,10H,2-4,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyFNXZHQAQVINMET-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.30
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-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
(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
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
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-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77007770) is 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CC1(NC(=O)c2sccc2C=CC(=O)O)CCCCC1.
What is the InChIKey of 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is FNXZHQAQVINMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(8-3-2-4-9-15)16-14(19)13-11(7-10-20-13)5-6-12(17)18/h5-7,10H,2-4,8-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).