N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C17H23NO2S — CID 64741832

IUPACN-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1CCC(NC(=O)c2sccc2C#CCCO)CC1C
InChIInChI=1S/C17H23NO2S/c1-12-6-7-15(11-13(12)2)18-17(20)16-14(8-10-21-16)5-3-4-9-19/h8,10,12-13,15,19H,4,6-7,9,11H2,1-2H3,(H,18,20)
InChIKeyZZMSHUDOEQPTRW-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.04
Rot. Bonds3

About N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 64741832) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID64741832
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1CCC(NC(=O)c2sccc2C#CCCO)CC1C
InChIInChI=1S/C17H23NO2S/c1-12-6-7-15(11-13(12)2)18-17(20)16-14(8-10-21-16)5-3-4-9-19/h8,10,12-13,15,19H,4,6-7,9,11H2,1-2H3,(H,18,20)
InChIKeyZZMSHUDOEQPTRW-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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 N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 64741832) is N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CC1CCC(NC(=O)c2sccc2C#CCCO)CC1C.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is ZZMSHUDOEQPTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-6-7-15(11-13(12)2)18-17(20)16-14(8-10-21-16)5-3-4-9-19/h8,10,12-13,15,19H,4,6-7,9,11H2,1-2H3,(H,18,20).
What are the key properties of N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 64741832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).