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

C31H32N2O2S — CID 4530052

IUPAC6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C31H32N2O2S/c1-19-9-7-12-21(17-19)28(34)33-30-27(24-16-15-22(31(2,3)4)18-26(24)36-30)29(35)32-25-14-8-11-20-10-5-6-13-23(20)25/h5-14,17,22H,15-16,18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyLLXJOJGKWCTORK-UHFFFAOYSA-N
MW496.68 g/mol
LogP7.87
Rot. Bonds4

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

6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4530052) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4530052
Molecular FormulaC31H32N2O2S
Molecular Weight496.68 g/mol
Exact Mass496.22
IUPAC Name6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C31H32N2O2S/c1-19-9-7-12-21(17-19)28(34)33-30-27(24-16-15-22(31(2,3)4)18-26(24)36-30)29(35)32-25-14-8-11-20-10-5-6-13-23(20)25/h5-14,17,22H,15-16,18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyLLXJOJGKWCTORK-UHFFFAOYSA-N
XLogP7.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
6-tert-butyl-N-(2-ethoxyphenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4146326
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4122446
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-[(3-methylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5015753
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183968
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4151761
(6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1337234
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898915

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4530052) is 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCC(C(C)(C)C)C3)c1.
What is the InChIKey of 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LLXJOJGKWCTORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-19-9-7-12-21(17-19)28(34)33-30-27(24-16-15-22(31(2,3)4)18-26(24)36-30)29(35)32-25-14-8-11-20-10-5-6-13-23(20)25/h5-14,17,22H,15-16,18H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 7.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4530052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).