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

C25H25BrN2O3S — CID 4289547

IUPAC2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C)C3)cc1
InChIInChI=1S/C25H25BrN2O3S/c1-3-31-17-11-9-16(10-12-17)27-24(30)22-19-13-8-15(2)14-21(19)32-25(22)28-23(29)18-6-4-5-7-20(18)26/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyWLVCZQAOAJJKSR-UHFFFAOYSA-N
MW513.46 g/mol
LogP6.54
Rot. Bonds6

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

2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4289547) has the molecular formula C25H25BrN2O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4289547
Molecular FormulaC25H25BrN2O3S
Molecular Weight513.46 g/mol
Exact Mass512.08
IUPAC Name2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C)C3)cc1
InChIInChI=1S/C25H25BrN2O3S/c1-3-31-17-11-9-16(10-12-17)27-24(30)22-19-13-8-15(2)14-21(19)32-25(22)28-23(29)18-6-4-5-7-20(18)26/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyWLVCZQAOAJJKSR-UHFFFAOYSA-N
XLogP6.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4289547) is 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C)C3)cc1.
What is the InChIKey of 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WLVCZQAOAJJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3S/c1-3-31-17-11-9-16(10-12-17)27-24(30)22-19-13-8-15(2)14-21(19)32-25(22)28-23(29)18-6-4-5-7-20(18)26/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 513.46 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromobenzoyl)amino]-N-(4-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4289547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).