(6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H21N3OS — CID 51943285

IUPAC(6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(C(=O)N[C@H](C)Cn3cccn3)csc2C1
InChIInChI=1S/C16H21N3OS/c1-11-4-5-13-14(10-21-15(13)8-11)16(20)18-12(2)9-19-7-3-6-17-19/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyIGROSDPWMKJCEM-NWDGAFQWSA-N
MW303.43 g/mol
LogP2.89
Rot. Bonds4

About (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51943285) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51943285
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(C(=O)N[C@H](C)Cn3cccn3)csc2C1
InChIInChI=1S/C16H21N3OS/c1-11-4-5-13-14(10-21-15(13)8-11)16(20)18-12(2)9-19-7-3-6-17-19/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyIGROSDPWMKJCEM-NWDGAFQWSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-6-methyl-N-[(2R)-1-morpholin-4-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 95130086
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103926498
N-(5-ethyl-1H-pyrazol-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 115593726
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
6-methyl-N-(1-propan-2-ylpiperidin-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 25236645
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51943285) is (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(C(=O)N[C@H](C)Cn3cccn3)csc2C1.
What is the InChIKey of (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IGROSDPWMKJCEM-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-4-5-13-14(10-21-15(13)8-11)16(20)18-12(2)9-19-7-3-6-17-19/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51943285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).