3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H29ClF2N2O3S2 — CID 143520363

About 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 143520363) has the molecular formula C30H29ClF2N2O3S2 and a molecular weight of 603.16 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 143520363
• Molecular Formula: C30H29ClF2N2O3S2
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.13
• IUPAC Name: 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3ccc(S(C)=O)cc3)ccc2O)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C30H29ClF2N2O3S2/c1-34-20-6-8-21(9-7-20)35(30(37)29-27(31)26-23(32)12-13-24(33)28(26)39-29)16-19-15-18(5-14-25(19)36)17-3-10-22(11-4-17)40(2)38/h3-5,10-15,20-21,34,36H,6-9,16H2,1-2H3
• InChIKey: WLQSXYSEWMSPSD-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 143520363) is 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(S(C)=O)cc3)ccc2O)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is WLQSXYSEWMSPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3S2/c1-34-20-6-8-21(9-7-20)35(30(37)29-27(31)26-23(32)12-13-24(33)28(26)39-29)16-19-15-18(5-14-25(19)36)17-3-10-22(11-4-17)40(2)38/h3-5,10-15,20-21,34,36H,6-9,16H2,1-2H3.

What are the key properties of 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 603.16 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4,7-difluoro-N-[[2-hydroxy-5-(4-methylsulfinylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143520363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).