7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane

C31H31Cl2N3O3S — CID 145391959

About 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane

7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane (PubChem CID 145391959) has the molecular formula C31H31Cl2N3O3S and a molecular weight of 596.58 g/mol. Its IUPAC name is 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane
• PubChem CID: 145391959
• Molecular Formula: C31H31Cl2N3O3S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.15
• IUPAC Name: 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane
• SMILES: CC.CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)NCC(C(=O)NS)=C3)cc1
• InChI: InChI=1S/C29H25Cl2N3O3S.C2H6/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-12-20(29(35)34-38)14-32-25(19)13-18;1-2/h3-13,16,32,38H,14-15H2,1-2H3,(H,34,35);1-2H3
• InChIKey: COTWZPZIJZUQRF-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 76.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane?

The IUPAC name of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane (CID 145391959) is 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane.

What is the SMILES notation for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane?

The canonical SMILES for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane is CC.CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)NCC(C(=O)NS)=C3)cc1.

What is the InChIKey of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane?

The InChIKey is COTWZPZIJZUQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O3S.C2H6/c1-16(2)28-22(27(33-37-28)26-23(30)4-3-5-24(26)31)15-36-21-10-8-17(9-11-21)18-6-7-19-12-20(29(35)34-38)14-32-25(19)13-18;1-2/h3-13,16,32,38H,14-15H2,1-2H3,(H,34,35);1-2H3.

What are the key properties of 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane?

7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane has a molecular weight of 596.58 g/mol, XLogP of 8.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-N-sulfanyl-1,2-dihydroquinoline-3-carboxamide;ethane is sourced from PubChem (CID 145391959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).