N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide

C30H26ClFN4O5S2 — CID 135236895

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide (PubChem CID 135236895) has the molecular formula C30H26ClFN4O5S2 and a molecular weight of 641.15 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide
• PubChem CID: 135236895
• Molecular Formula: C30H26ClFN4O5S2
• Molecular Weight: 641.15 g/mol
• Exact Mass: 640.10
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide
• SMILES: N#Cc1cnc2cc(OCC(O)CO)c(NC(=O)C3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C30H26ClFN4O5S2/c31-23-9-20(4-5-26(23)40-15-17-2-1-3-19(32)8-17)35-29-18(12-33)13-34-24-11-27(41-16-21(38)14-37)25(10-22(24)29)36-30(39)28-6-7-42-43-28/h1-5,8-11,13,21,28,37-38H,6-7,14-16H2,(H,34,35)(H,36,39)
• InChIKey: NNZCIAFBGGSMID-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 136.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.15
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide (CID 135236895) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide is N#Cc1cnc2cc(OCC(O)CO)c(NC(=O)C3CCSS3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide?

The InChIKey is NNZCIAFBGGSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O5S2/c31-23-9-20(4-5-26(23)40-15-17-2-1-3-19(32)8-17)35-29-18(12-33)13-34-24-11-27(41-16-21(38)14-37)25(10-22(24)29)36-30(39)28-6-7-42-43-28/h1-5,8-11,13,21,28,37-38H,6-7,14-16H2,(H,34,35)(H,36,39).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide has a molecular weight of 641.15 g/mol, XLogP of 6.05, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]dithiolane-3-carboxamide is sourced from PubChem (CID 135236895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).