N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide

C29H28ClFN4O5S2 — CID 135236979

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide (PubChem CID 135236979) has the molecular formula C29H28ClFN4O5S2 and a molecular weight of 631.15 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide
• PubChem CID: 135236979
• Molecular Formula: C29H28ClFN4O5S2
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.12
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide
• SMILES: O=C(CC1CCSS1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC(O)CO
• InChI: InChI=1S/C29H28ClFN4O5S2/c30-23-9-19(4-5-26(23)39-14-17-2-1-3-18(31)8-17)34-29-22-11-25(35-28(38)10-21-6-7-41-42-21)27(40-15-20(37)13-36)12-24(22)32-16-33-29/h1-5,8-9,11-12,16,20-21,36-37H,6-7,10,13-15H2,(H,35,38)(H,32,33,34)
• InChIKey: GVUYVCUNUYVIJO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 125.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.15
LogP ≤ 5	5.96
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]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide (CID 135236979) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide is O=C(CC1CCSS1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCC(O)CO.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide?

The InChIKey is GVUYVCUNUYVIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O5S2/c30-23-9-19(4-5-26(23)39-14-17-2-1-3-18(31)8-17)34-29-22-11-25(35-28(38)10-21-6-7-41-42-21)27(40-15-20(37)13-36)12-24(22)32-16-33-29/h1-5,8-9,11-12,16,20-21,36-37H,6-7,10,13-15H2,(H,35,38)(H,32,33,34).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide has a molecular weight of 631.15 g/mol, XLogP of 5.96, 12 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]-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(dithiolan-3-yl)acetamide is sourced from PubChem (CID 135236979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).