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

C25H32ClN3O3S — CID 4522890

IUPAC6-tert-butyl-N-(4-chlorophenyl)-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(Cl)cc2)C1
InChIInChI=1S/C25H32ClN3O3S/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)
InChIKeyADKPIAOEKAVVNU-UHFFFAOYSA-N
MW490.07 g/mol
LogP5.08
Rot. Bonds5

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

6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4522890) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4522890
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name6-tert-butyl-N-(4-chlorophenyl)-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(Cl)cc2)C1
InChIInChI=1S/C25H32ClN3O3S/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)
InChIKeyADKPIAOEKAVVNU-UHFFFAOYSA-N
XLogP5.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311
6-tert-butyl-N-(4-chlorophenyl)-2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3627418
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
(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
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4564693
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4121271
N-[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4614462
(6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26874967

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4522890) is 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-(4-chlorophenyl)-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(Cl)cc2)C1.
What is the InChIKey of 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ADKPIAOEKAVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/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 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(4-chlorophenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4522890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).