2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H25ClN2O3S — CID 3396289

IUPAC2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(C)Oc2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C25H25ClN2O3S/c1-15-8-3-5-12-20(15)27-24(30)22-19-11-4-6-13-21(19)32-25(22)28-23(29)16(2)31-18-10-7-9-17(26)14-18/h3,5,7-10,12,14,16H,4,6,11,13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyASHSAZHBQLTGHA-UHFFFAOYSA-N
MW469.01 g/mol
LogP6.25
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3396289) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3396289
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(C)Oc2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C25H25ClN2O3S/c1-15-8-3-5-12-20(15)27-24(30)22-19-11-4-6-13-21(19)32-25(22)28-23(29)16(2)31-18-10-7-9-17(26)14-18/h3,5,7-10,12,14,16H,4,6,11,13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyASHSAZHBQLTGHA-UHFFFAOYSA-N
XLogP6.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3396289) is 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C(C)Oc2cccc(Cl)c2)sc2c1CCCC2.
What is the InChIKey of 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ASHSAZHBQLTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-15-8-3-5-12-20(15)27-24(30)22-19-11-4-6-13-21(19)32-25(22)28-23(29)16(2)31-18-10-7-9-17(26)14-18/h3,5,7-10,12,14,16H,4,6,11,13H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3396289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).