2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H32N2O2S — CID 3327281

IUPAC2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1
InChIInChI=1S/C28H32N2O2S/c1-28(2,3)21-15-13-20(14-16-21)25(31)30-27-24(22-11-7-8-12-23(22)33-27)26(32)29-18-17-19-9-5-4-6-10-19/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVJIWJQFRUZCJEX-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.15
Rot. Bonds6

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

2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3327281) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3327281
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1
InChIInChI=1S/C28H32N2O2S/c1-28(2,3)21-15-13-20(14-16-21)25(31)30-27-24(22-11-7-8-12-23(22)33-27)26(32)29-18-17-19-9-5-4-6-10-19/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyVJIWJQFRUZCJEX-UHFFFAOYSA-N
XLogP6.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6368545
3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 2060285
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
2-[3-(4-methylphenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333012
2-benzamido-N-[(2R)-2,3-dihydroxypropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1112368
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333169
(3R)-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1280428
5-(3,4-dimethylphenyl)-N-[3-(2-phenylethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 46264303
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3327281) is 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VJIWJQFRUZCJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-28(2,3)21-15-13-20(14-16-21)25(31)30-27-24(22-11-7-8-12-23(22)33-27)26(32)29-18-17-19-9-5-4-6-10-19/h4-6,9-10,13-16H,7-8,11-12,17-18H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3327281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).