7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide

C23H27N3O3S — CID 162396032

IUPAC7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2ccc(C(C)C)cc2)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C23H27N3O3S/c1-13(2)14-6-8-15(9-7-14)21(28)25-23-19(22(29)24-3)16-10-11-18(27)17(12-26(4)5)20(16)30-23/h6-11,13,27H,12H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyCMWZHKVFJUBGHS-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.40
Rot. Bonds6

About 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide

7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide (PubChem CID 162396032) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide
PubChem CID162396032
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2ccc(C(C)C)cc2)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C23H27N3O3S/c1-13(2)14-6-8-15(9-7-14)21(28)25-23-19(22(29)24-3)16-10-11-18(27)17(12-26(4)5)20(16)30-23/h6-11,13,27H,12H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyCMWZHKVFJUBGHS-UHFFFAOYSA-N
XLogP4.40
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-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

Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide?
The IUPAC name of 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide (CID 162396032) is 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2ccc(C(C)C)cc2)sc2c(CN(C)C)c(O)ccc12.
What is the InChIKey of 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide?
The InChIKey is CMWZHKVFJUBGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-13(2)14-6-8-15(9-7-14)21(28)25-23-19(22(29)24-3)16-10-11-18(27)17(12-26(4)5)20(16)30-23/h6-11,13,27H,12H2,1-5H3,(H,24,29)(H,25,28).
What are the key properties of 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide?
7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-6-hydroxy-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 162396032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).