3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide

C16H18ClNO2S — CID 102866935

IUPAC3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(CCCO)C1CCC1
InChIInChI=1S/C16H18ClNO2S/c17-14-12-7-1-2-8-13(12)21-15(14)16(20)18(9-4-10-19)11-5-3-6-11/h1-2,7-8,11,19H,3-6,9-10H2
InChIKeyOGMIYZHUEHOEKX-UHFFFAOYSA-N
MW323.84 g/mol
LogP3.93
Rot. Bonds5

About 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide

3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 102866935) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
PubChem CID102866935
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(CCCO)C1CCC1
InChIInChI=1S/C16H18ClNO2S/c17-14-12-7-1-2-8-13(12)21-15(14)16(20)18(9-4-10-19)11-5-3-6-11/h1-2,7-8,11,19H,3-6,9-10H2
InChIKeyOGMIYZHUEHOEKX-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide (CID 102866935) is 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(CCCO)C1CCC1.
What is the InChIKey of 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OGMIYZHUEHOEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-14-12-7-1-2-8-13(12)21-15(14)16(20)18(9-4-10-19)11-5-3-6-11/h1-2,7-8,11,19H,3-6,9-10H2.
What are the key properties of 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 323.84 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 102866935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).