N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H28N2O3S — CID 2891650

IUPACN-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCC(C)C2
InChIInChI=1S/C26H28N2O3S/c1-4-31-21-12-8-7-11-20(21)27-25(30)23-19-14-13-16(2)15-22(19)32-26(23)28-24(29)18-10-6-5-9-17(18)3/h5-12,16H,4,13-15H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyMKKFGVIWGVCBGI-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.08
Rot. Bonds6

About N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2891650) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2891650
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCC(C)C2
InChIInChI=1S/C26H28N2O3S/c1-4-31-21-12-8-7-11-20(21)27-25(30)23-19-14-13-16(2)15-22(19)32-26(23)28-24(29)18-10-6-5-9-17(18)3/h5-12,16H,4,13-15H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyMKKFGVIWGVCBGI-UHFFFAOYSA-N
XLogP6.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2891650) is N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCC(C)C2.
What is the InChIKey of N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MKKFGVIWGVCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-4-31-21-12-8-7-11-20(21)27-25(30)23-19-14-13-16(2)15-22(19)32-26(23)28-24(29)18-10-6-5-9-17(18)3/h5-12,16H,4,13-15H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2891650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).