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

C21H28N2O3S — CID 40569867

IUPAC(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(N)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)12-6-8-14-17(10-12)27-19(22)18(14)20(24)23-15-9-7-13(25-4)11-16(15)26-5/h7,9,11-12H,6,8,10,22H2,1-5H3,(H,23,24)/t12-/m1/s1
InChIKeyRGMCWRNFVPOZOU-GFCCVEGCSA-N
MW388.53 g/mol
LogP4.75
Rot. Bonds4

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

(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40569867) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40569867
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(N)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)12-6-8-14-17(10-12)27-19(22)18(14)20(24)23-15-9-7-13(25-4)11-16(15)26-5/h7,9,11-12H,6,8,10,22H2,1-5H3,(H,23,24)/t12-/m1/s1
InChIKeyRGMCWRNFVPOZOU-GFCCVEGCSA-N
XLogP4.75
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325519
(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2193599
6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3302232
(6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26874967
N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 28963333
6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3606855
(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51673225
6-tert-butyl-2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 84563509
(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26874874
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
(6S)-6-tert-butyl-N-(2,5-dimethoxyphenyl)-2-[(5-methylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26874877
2-amino-N-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2291582

Frequently Asked Questions

What is the IUPAC name of (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40569867) is (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(N)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1.
What is the InChIKey of (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RGMCWRNFVPOZOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-21(2,3)12-6-8-14-17(10-12)27-19(22)18(14)20(24)23-15-9-7-13(25-4)11-16(15)26-5/h7,9,11-12H,6,8,10,22H2,1-5H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-amino-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40569867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).