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

C22H28N2O3S — CID 1047333

IUPAC(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H28N2O3S/c1-13-10-11-14-17(12-13)28-20(24-21(26)22(2,3)4)18(14)19(25)23-15-8-6-7-9-16(15)27-5/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyNLLNNXYKYPLARY-ZDUSSCGKSA-N
MW400.54 g/mol
LogP5.12
Rot. Bonds4

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

(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1047333) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1047333
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2
InChIInChI=1S/C22H28N2O3S/c1-13-10-11-14-17(12-13)28-20(24-21(26)22(2,3)4)18(14)19(25)23-15-8-6-7-9-16(15)27-5/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/m0/s1
InChIKeyNLLNNXYKYPLARY-ZDUSSCGKSA-N
XLogP5.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3831825
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
(6R)-2-(2,2-dimethylpropanoylamino)-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047330
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 6961133
2-[2-[[(6S)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27526985
N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4611910
N-(2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153351
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2919598
(6R)-2-acetamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1234953
(6S)-2-[(2-methoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474919
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1047333) is (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2.
What is the InChIKey of (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NLLNNXYKYPLARY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-13-10-11-14-17(12-13)28-20(24-21(26)22(2,3)4)18(14)19(25)23-15-8-6-7-9-16(15)27-5/h6-9,13H,10-12H2,1-5H3,(H,23,25)(H,24,26)/t13-/m0/s1.
What are the key properties of (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1047333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).