(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H21N3OS — CID 27492576

IUPAC(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1csc2c1CC[C@H](C)C2
InChIInChI=1S/C16H21N3OS/c1-9-5-6-12-13(8-21-14(12)7-9)16(20)17-15-10(2)18-19(4)11(15)3/h8-9H,5-7H2,1-4H3,(H,17,20)/t9-/m0/s1
InChIKeyNFYHYSHUXBHCNW-VIFPVBQESA-N
MW303.43 g/mol
LogP3.48
Rot. Bonds2

About (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 27492576) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID27492576
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)c1csc2c1CC[C@H](C)C2
InChIInChI=1S/C16H21N3OS/c1-9-5-6-12-13(8-21-14(12)7-9)16(20)17-15-10(2)18-19(4)11(15)3/h8-9H,5-7H2,1-4H3,(H,17,20)/t9-/m0/s1
InChIKeyNFYHYSHUXBHCNW-VIFPVBQESA-N
XLogP3.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
(6R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1246903
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
6-methyl-N-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2970282
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 942776
(6S)-6-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 888666
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 27492576) is (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nn(C)c(C)c1NC(=O)c1csc2c1CC[C@H](C)C2.
What is the InChIKey of (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NFYHYSHUXBHCNW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21N3OS/c1-9-5-6-12-13(8-21-14(12)7-9)16(20)17-15-10(2)18-19(4)11(15)3/h8-9H,5-7H2,1-4H3,(H,17,20)/t9-/m0/s1.
What are the key properties of (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 27492576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).