N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C14H17NO2S — CID 79211894

IUPACN-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(O)C1CC1)C1CSc2ccccc21
InChIInChI=1S/C14H17NO2S/c16-12(9-5-6-9)7-15-14(17)11-8-18-13-4-2-1-3-10(11)13/h1-4,9,11-12,16H,5-8H2,(H,15,17)
InChIKeyKLLMTOKFPBETQM-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.76
Rot. Bonds4

About N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79211894) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79211894
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC(O)C1CC1)C1CSc2ccccc21
InChIInChI=1S/C14H17NO2S/c16-12(9-5-6-9)7-15-14(17)11-8-18-13-4-2-1-3-10(11)13/h1-4,9,11-12,16H,5-8H2,(H,15,17)
InChIKeyKLLMTOKFPBETQM-UHFFFAOYSA-N
XLogP1.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427418
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 103686128
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
methyl 2-chloro-3-(2,3-dihydro-1-benzothiophene-3-carbonylamino)propanoate
CID 103492810
N-(2-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107156979
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106117492
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79211894) is N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCC(O)C1CC1)C1CSc2ccccc21.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is KLLMTOKFPBETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-12(9-5-6-9)7-15-14(17)11-8-18-13-4-2-1-3-10(11)13/h1-4,9,11-12,16H,5-8H2,(H,15,17).
What are the key properties of N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 263.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79211894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).