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

C15H19NO3S — CID 77007017

IUPAC3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)NCC1CCCCC1
InChIInChI=1S/C15H19NO3S/c17-13(18)7-6-12-8-9-20-14(12)15(19)16-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,19)(H,17,18)
InChIKeyJXVNICSZCXQQBS-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.16
Rot. Bonds5

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

3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007017) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77007017
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1C(=O)NCC1CCCCC1
InChIInChI=1S/C15H19NO3S/c17-13(18)7-6-12-8-9-20-14(12)15(19)16-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,19)(H,17,18)
InChIKeyJXVNICSZCXQQBS-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.16
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

(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 80612372
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017621
N-(cyclobutylmethyl)-3-methylthiophene-2-carboxamide
CID 94169217
N-(cyclopentylmethyl)-3-(methoxymethyl)thiophene-2-carboxamide
CID 75448549
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
(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-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 77007017) is 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1C(=O)NCC1CCCCC1.
What is the InChIKey of 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is JXVNICSZCXQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-13(18)7-6-12-8-9-20-14(12)15(19)16-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,19)(H,17,18).
What are the key properties of 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).