2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H31BrN2O2S — CID 4524904

IUPAC2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C24H31BrN2O2S/c1-23(2,3)15-9-12-17-18(13-15)30-22(19(17)21(29)27-24(4,5)6)26-20(28)14-7-10-16(25)11-8-14/h7-8,10-11,15H,9,12-13H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyGPASKDJQISEMKS-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.44
Rot. Bonds3

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

2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4524904) has the molecular formula C24H31BrN2O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4524904
Molecular FormulaC24H31BrN2O2S
Molecular Weight491.50 g/mol
Exact Mass490.13
IUPAC Name2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C24H31BrN2O2S/c1-23(2,3)15-9-12-17-18(13-15)30-22(19(17)21(29)27-24(4,5)6)26-20(28)14-7-10-16(25)11-8-14/h7-8,10-11,15H,9,12-13H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyGPASKDJQISEMKS-UHFFFAOYSA-N
XLogP6.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-bromobenzoyl)amino]-6-tert-butyl-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4996492
N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
4-bromo-N-[6-tert-butyl-3-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3254415
4-bromo-N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4609204
4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4691001
N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4525376
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4121271
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4074556
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4151761
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4524904) is 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GPASKDJQISEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2S/c1-23(2,3)15-9-12-17-18(13-15)30-22(19(17)21(29)27-24(4,5)6)26-20(28)14-7-10-16(25)11-8-14/h7-8,10-11,15H,9,12-13H2,1-6H3,(H,26,28)(H,27,29).
What are the key properties of 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4524904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).