5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide

C17H23NO2S — CID 79690421

IUPAC5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide
SMILESCC1CCCCC1CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C17H23NO2S/c1-13-6-2-3-7-14(13)11-18-17(20)15-10-16(21-12-15)8-4-5-9-19/h10,12-14,19H,2-3,5-7,9,11H2,1H3,(H,18,20)
InChIKeyDUBAFVZMFDTHDL-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.04
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide (PubChem CID 79690421) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide
PubChem CID79690421
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide
SMILESCC1CCCCC1CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C17H23NO2S/c1-13-6-2-3-7-14(13)11-18-17(20)15-10-16(21-12-15)8-4-5-9-19/h10,12-14,19H,2-3,5-7,9,11H2,1H3,(H,18,20)
InChIKeyDUBAFVZMFDTHDL-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide (CID 79690421) is 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide is CC1CCCCC1CNC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide?
The InChIKey is DUBAFVZMFDTHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-6-2-3-7-14(13)11-18-17(20)15-10-16(21-12-15)8-4-5-9-19/h10,12-14,19H,2-3,5-7,9,11H2,1H3,(H,18,20).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79690421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).