(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C14H15N3O2S — CID 94798405

IUPAC(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(CCO)c1)[C@H]1Cc2ccccc2S1
InChIInChI=1S/C14H15N3O2S/c18-6-5-17-9-11(8-15-17)16-14(19)13-7-10-3-1-2-4-12(10)20-13/h1-4,8-9,13,18H,5-7H2,(H,16,19)/t13-/m1/s1
InChIKeyOCHLIYWOFLABPF-CYBMUJFWSA-N
MW289.36 g/mol
LogP1.53
Rot. Bonds4

About (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide

(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 94798405) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID94798405
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(CCO)c1)[C@H]1Cc2ccccc2S1
InChIInChI=1S/C14H15N3O2S/c18-6-5-17-9-11(8-15-17)16-14(19)13-7-10-3-1-2-4-12(10)20-13/h1-4,8-9,13,18H,5-7H2,(H,16,19)/t13-/m1/s1
InChIKeyOCHLIYWOFLABPF-CYBMUJFWSA-N
XLogP1.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114299762
(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
N-(2-butylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 47029868
(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 94794619
N-(2-aminophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79207464
N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217959
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592593
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97193044
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 94798405) is (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(Nc1cnn(CCO)c1)[C@H]1Cc2ccccc2S1.
What is the InChIKey of (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is OCHLIYWOFLABPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-6-5-17-9-11(8-15-17)16-14(19)13-7-10-3-1-2-4-12(10)20-13/h1-4,8-9,13,18H,5-7H2,(H,16,19)/t13-/m1/s1.
What are the key properties of (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 94798405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).