(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C13H13N3OS — CID 94794619

IUPAC(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)n1
InChIInChI=1S/C13H13N3OS/c1-16-7-6-12(15-16)14-13(17)11-8-9-4-2-3-5-10(9)18-11/h2-7,11H,8H2,1H3,(H,14,15,17)/t11-/m0/s1
InChIKeyKSUZLAOERUKADP-NSHDSACASA-N
MW259.33 g/mol
LogP2.08
Rot. Bonds2

About (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide

(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 94794619) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID94794619
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCn1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)n1
InChIInChI=1S/C13H13N3OS/c1-16-7-6-12(15-16)14-13(17)11-8-9-4-2-3-5-10(9)18-11/h2-7,11H,8H2,1H3,(H,14,15,17)/t11-/m0/s1
InChIKeyKSUZLAOERUKADP-NSHDSACASA-N
XLogP2.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42885438
(2S)-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 25348624
N-(1-methylpyrazol-3-yl)cyclopropanecarboxamide
CID 19405001
(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592354
N-(2-aminophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79207464
N-(1-methylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260753
(2R)-N-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 94798405
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 18139260
N-(6-bromo-2-methyl-3-pyridinyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103909801
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(4-hydroxy-2-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79001432

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 94794619) is (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is Cn1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)n1.
What is the InChIKey of (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is KSUZLAOERUKADP-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16-7-6-12(15-16)14-13(17)11-8-9-4-2-3-5-10(9)18-11/h2-7,11H,8H2,1H3,(H,14,15,17)/t11-/m0/s1.
What are the key properties of (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 259.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 94794619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).