(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23N3O2S — CID 1246903

IUPAC(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1c(NC(=O)c2csc3c2CC[C@@H](C)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H23N3O2S/c1-13-9-10-16-17(12-27-18(16)11-13)20(25)22-19-14(2)23(3)24(21(19)26)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyPIWGPERAPKYCDS-CYBMUJFWSA-N
MW381.50 g/mol
LogP3.92
Rot. Bonds3

About (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1246903) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1246903
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1c(NC(=O)c2csc3c2CC[C@@H](C)C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H23N3O2S/c1-13-9-10-16-17(12-27-18(16)11-13)20(25)22-19-14(2)23(3)24(21(19)26)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyPIWGPERAPKYCDS-CYBMUJFWSA-N
XLogP3.92
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27492573
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723077
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 945530
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
4-(cyclopropylsulfamoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 30683562
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55332814
(6S)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 946512

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1246903) is (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(NC(=O)c2csc3c2CC[C@@H](C)C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PIWGPERAPKYCDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-9-10-16-17(12-27-18(16)11-13)20(25)22-19-14(2)23(3)24(21(19)26)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1246903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).