3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine

C31H35ClF2N2O2S2 — CID 143670351

About 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine

3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine (PubChem CID 143670351) has the molecular formula C31H35ClF2N2O2S2 and a molecular weight of 605.22 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine.

Molecular Properties

• Compound Name: 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine
• PubChem CID: 143670351
• Molecular Formula: C31H35ClF2N2O2S2
• Molecular Weight: 605.22 g/mol
• Exact Mass: 604.18
• IUPAC Name: 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine
• SMILES: CN.COc1ccc(-c2ccccc2SC)cc1CN(C(=O)C1Sc2c(F)ccc(F)c2C1Cl)C1CCCCC1
• InChI: InChI=1S/C30H30ClF2NO2S2.CH5N/c1-36-24-15-12-18(21-10-6-7-11-25(21)37-2)16-19(24)17-34(20-8-4-3-5-9-20)30(35)29-27(31)26-22(32)13-14-23(33)28(26)38-29;1-2/h6-7,10-16,20,27,29H,3-5,8-9,17H2,1-2H3;2H2,1H3
• InChIKey: UEHCBIJDZOTTBM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.22
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?

The IUPAC name of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine (CID 143670351) is 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine.

What is the SMILES notation for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?

The canonical SMILES for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine is CN.COc1ccc(-c2ccccc2SC)cc1CN(C(=O)C1Sc2c(F)ccc(F)c2C1Cl)C1CCCCC1.

What is the InChIKey of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?

The InChIKey is UEHCBIJDZOTTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2NO2S2.CH5N/c1-36-24-15-12-18(21-10-6-7-11-25(21)37-2)16-19(24)17-34(20-8-4-3-5-9-20)30(35)29-27(31)26-22(32)13-14-23(33)28(26)38-29;1-2/h6-7,10-16,20,27,29H,3-5,8-9,17H2,1-2H3;2H2,1H3.

What are the key properties of 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?

3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine has a molecular weight of 605.22 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine is sourced from PubChem (CID 143670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).