3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C16H21NO3S — CID 79692290

IUPAC3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CCCC(NC(=O)c2csc(C=CC(=O)O)c2)C1C
InChIInChI=1S/C16H21NO3S/c1-10-4-3-5-14(11(10)2)17-16(20)12-8-13(21-9-12)6-7-15(18)19/h6-11,14H,3-5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPWXBXMBRMJRABF-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.40
Rot. Bonds4

About 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692290) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79692290
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CCCC(NC(=O)c2csc(C=CC(=O)O)c2)C1C
InChIInChI=1S/C16H21NO3S/c1-10-4-3-5-14(11(10)2)17-16(20)12-8-13(21-9-12)6-7-15(18)19/h6-11,14H,3-5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyPWXBXMBRMJRABF-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.40
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-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692507
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690977
3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691753
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-iodobenzamide
CID 11919878
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
N-(2,3-dimethylcyclohexyl)-3,4-dihydroxybenzamide
CID 103955392
N-(2,3-dimethylcyclohexyl)thiophene-2-carboxamide
CID 4072672

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79692290) is 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC1CCCC(NC(=O)c2csc(C=CC(=O)O)c2)C1C.
What is the InChIKey of 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PWXBXMBRMJRABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-4-3-5-14(11(10)2)17-16(20)12-8-13(21-9-12)6-7-15(18)19/h6-11,14H,3-5H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).