(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H23NOS — CID 942776

IUPAC(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)cc1
InChIInChI=1S/C19H23NOS/c1-12(2)14-5-7-15(8-6-14)20-19(21)17-11-22-18-10-13(3)4-9-16(17)18/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyFVLVIDMHFBHHIO-CYBMUJFWSA-N
MW313.47 g/mol
LogP5.25
Rot. Bonds3

About (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 942776) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID942776
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)cc1
InChIInChI=1S/C19H23NOS/c1-12(2)14-5-7-15(8-6-14)20-19(21)17-11-22-18-10-13(3)4-9-16(17)18/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyFVLVIDMHFBHHIO-CYBMUJFWSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391
(6R)-6-methyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 94765302
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4554734
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
6-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3413217
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
6-methyl-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55858839
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
N-(4-hydroxy-2-methylpentyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 111447060
(6R)-6-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26125737
(6S)-6-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26125739

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 942776) is (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)c1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)cc1.
What is the InChIKey of (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FVLVIDMHFBHHIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23NOS/c1-12(2)14-5-7-15(8-6-14)20-19(21)17-11-22-18-10-13(3)4-9-16(17)18/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 313.47 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 942776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).