6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H34N2O3S — CID 4146326

IUPAC6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C29H34N2O3S/c1-6-34-23-13-8-7-12-22(23)30-27(33)25-21-15-14-20(29(3,4)5)17-24(21)35-28(25)31-26(32)19-11-9-10-18(2)16-19/h7-13,16,20H,6,14-15,17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyNNSNKZIMELCQHY-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.11
Rot. Bonds6

About 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4146326) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4146326
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C29H34N2O3S/c1-6-34-23-13-8-7-12-22(23)30-27(33)25-21-15-14-20(29(3,4)5)17-24(21)35-28(25)31-26(32)19-11-9-10-18(2)16-19/h7-13,16,20H,6,14-15,17H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyNNSNKZIMELCQHY-UHFFFAOYSA-N
XLogP7.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356
6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4530052
6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
4-[[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 3455752
(6S)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312425
2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3831825
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4122446
2-[(3-methylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5015753
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
N-[(6S)-6-tert-butyl-3-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 129427799
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183968

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4146326) is 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NNSNKZIMELCQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-6-34-23-13-8-7-12-22(23)30-27(33)25-21-15-14-20(29(3,4)5)17-24(21)35-28(25)31-26(32)19-11-9-10-18(2)16-19/h7-13,16,20H,6,14-15,17H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4146326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).