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

C22H28N2O2S — CID 1047330

IUPAC(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H28N2O2S/c1-13-10-11-15-17(12-13)27-20(24-21(26)22(3,4)5)18(15)19(25)23-16-9-7-6-8-14(16)2/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/m1/s1
InChIKeyWOWCIWNSKSJRLX-CYBMUJFWSA-N
MW384.55 g/mol
LogP5.42
Rot. Bonds3

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

(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1047330) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1047330
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H28N2O2S/c1-13-10-11-15-17(12-13)27-20(24-21(26)22(3,4)5)18(15)19(25)23-16-9-7-6-8-14(16)2/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/m1/s1
InChIKeyWOWCIWNSKSJRLX-CYBMUJFWSA-N
XLogP5.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-acetamido-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4027172
(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047333
2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3831825
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367067
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
(6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27525870
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2936219
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 6961133
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1047330) is (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2.
What is the InChIKey of (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WOWCIWNSKSJRLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-13-10-11-15-17(12-13)27-20(24-21(26)22(3,4)5)18(15)19(25)23-16-9-7-6-8-14(16)2/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/m1/s1.
What are the key properties of (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1047330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).