(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H28N2OS — CID 1325519

IUPAC(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(N)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1
InChIInChI=1S/C21H28N2OS/c1-12-6-9-16(13(2)10-12)23-20(24)18-15-8-7-14(21(3,4)5)11-17(15)25-19(18)22/h6,9-10,14H,7-8,11,22H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyUPERXELYQDPAPF-AWEZNQCLSA-N
MW356.54 g/mol
LogP5.35
Rot. Bonds2

About (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1325519) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1325519
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(N)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1
InChIInChI=1S/C21H28N2OS/c1-12-6-9-16(13(2)10-12)23-20(24)18-15-8-7-14(21(3,4)5)11-17(15)25-19(18)22/h6,9-10,14H,7-8,11,22H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKeyUPERXELYQDPAPF-AWEZNQCLSA-N
XLogP5.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1337234
(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569867
(6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40872805
6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5202377
(6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875296
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3-fluorophenyl)methanone
CID 4868422
(6R)-2-amino-6-tert-butyl-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40569862
6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4530052
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1325519) is (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(N)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1.
What is the InChIKey of (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UPERXELYQDPAPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-12-6-9-16(13(2)10-12)23-20(24)18-15-8-7-14(21(3,4)5)11-17(15)25-19(18)22/h6,9-10,14H,7-8,11,22H2,1-5H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 356.54 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1325519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).