5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine

C29H29ClF2N4O4S2 — CID 70814793

About 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine

5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine (PubChem CID 70814793) has the molecular formula C29H29ClF2N4O4S2 and a molecular weight of 635.16 g/mol. Its IUPAC name is 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine.

Molecular Properties

• Compound Name: 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine
• PubChem CID: 70814793
• Molecular Formula: C29H29ClF2N4O4S2
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.13
• IUPAC Name: 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine
• SMILES: CNC1CCC(N(Cc2cc(-c3ccc(NS(=O)O)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C29H29ClF2N4O4S2/c1-33-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)41-28)15-18-13-16(3-11-23(18)40-2)17-4-12-24(34-14-17)35-42(38)39/h3-4,9-14,19-20,33H,5-8,15H2,1-2H3,(H,34,35)(H,38,39)
• InChIKey: RONVMJWFRXVVBL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine?

The IUPAC name of 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine (CID 70814793) is 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine.

What is the SMILES notation for 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine?

The canonical SMILES for 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine is CNC1CCC(N(Cc2cc(-c3ccc(NS(=O)O)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

What is the InChIKey of 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine?

The InChIKey is RONVMJWFRXVVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4O4S2/c1-33-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)41-28)15-18-13-16(3-11-23(18)40-2)17-4-12-24(34-14-17)35-42(38)39/h3-4,9-14,19-20,33H,5-8,15H2,1-2H3,(H,34,35)(H,38,39).

What are the key properties of 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine?

5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine has a molecular weight of 635.16 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]-2-(sulfinoamino)pyridine is sourced from PubChem (CID 70814793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).