N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27BrN2O2S — CID 3470356

IUPACN-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC(C(C)(C)C)C2
InChIInChI=1S/C22H27BrN2O2S/c1-5-18(26)25-21-19(20(27)24-15-9-7-14(23)8-10-15)16-11-6-13(22(2,3)4)12-17(16)28-21/h7-10,13H,5-6,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyKCEFFEYTKWEQNB-UHFFFAOYSA-N
MW463.44 g/mol
LogP6.26
Rot. Bonds4

About N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3470356) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3470356
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC NameN-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC(C(C)(C)C)C2
InChIInChI=1S/C22H27BrN2O2S/c1-5-18(26)25-21-19(20(27)24-15-9-7-14(23)8-10-15)16-11-6-13(22(2,3)4)12-17(16)28-21/h7-10,13H,5-6,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyKCEFFEYTKWEQNB-UHFFFAOYSA-N
XLogP6.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3309083
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
6-tert-butyl-N-(2-chlorophenyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898915
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
2-[(4-bromobenzoyl)amino]-6-tert-butyl-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4996492
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4524904
methyl 4-[[(6R)-2-acetamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991354
6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3736696
6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4522890

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3470356) is N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC(C(C)(C)C)C2.
What is the InChIKey of N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KCEFFEYTKWEQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2S/c1-5-18(26)25-21-19(20(27)24-15-9-7-14(23)8-10-15)16-11-6-13(22(2,3)4)12-17(16)28-21/h7-10,13H,5-6,11-12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3470356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).