3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C16H21NO3S — CID 76912828

IUPAC3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CCCCC1CNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C16H21NO3S/c1-11-4-2-3-5-12(11)10-17-16(20)14-8-6-13(21-14)7-9-15(18)19/h6-9,11-12H,2-5,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyDCJFPSNSNCEWPH-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.40
Rot. Bonds5

About 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76912828) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76912828
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CCCCC1CNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C16H21NO3S/c1-11-4-2-3-5-12(11)10-17-16(20)14-8-6-13(21-14)7-9-15(18)19/h6-9,11-12H,2-5,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyDCJFPSNSNCEWPH-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79381490
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
(E)-3-[5-[(3-methylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114539820
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907200
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127
3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
3-[5-(dicyclopropylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907021
5-[(2-methylcyclopentyl)methylcarbamoyl]-1,3-thiazole-2-carboxylic acid
CID 114267579
3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950834
(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231052

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76912828) is 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CC1CCCCC1CNC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DCJFPSNSNCEWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-4-2-3-5-12(11)10-17-16(20)14-8-6-13(21-14)7-9-15(18)19/h6-9,11-12H,2-5,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76912828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).