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

C25H32BrN3O3S — CID 3309083

IUPACN-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C25H32BrN3O3S/c1-25(2,3)16-4-9-19-20(14-16)33-24(28-21(30)15-29-10-12-32-13-11-29)22(19)23(31)27-18-7-5-17(26)6-8-18/h5-8,16H,4,9-15H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyTXMGNPGWJHSKTJ-UHFFFAOYSA-N
MW534.52 g/mol
LogP5.18
Rot. Bonds5

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

N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3309083) has the molecular formula C25H32BrN3O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3309083
Molecular FormulaC25H32BrN3O3S
Molecular Weight534.52 g/mol
Exact Mass533.13
IUPAC NameN-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C25H32BrN3O3S/c1-25(2,3)16-4-9-19-20(14-16)33-24(28-21(30)15-29-10-12-32-13-11-29)22(19)23(31)27-18-7-5-17(26)6-8-18/h5-8,16H,4,9-15H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyTXMGNPGWJHSKTJ-UHFFFAOYSA-N
XLogP5.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4522890
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
(6R)-2-[[2-(azepan-1-yl)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875282
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-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4691001
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
(6R)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40872805
(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
6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3627418

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3309083) is N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is TXMGNPGWJHSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3S/c1-25(2,3)16-4-9-19-20(14-16)33-24(28-21(30)15-29-10-12-32-13-11-29)22(19)23(31)27-18-7-5-17(26)6-8-18/h5-8,16H,4,9-15H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-tert-butyl-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3309083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).