N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide

C26H18ClF5N4O4S — CID 170670876

About N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide

N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide (PubChem CID 170670876) has the molecular formula C26H18ClF5N4O4S and a molecular weight of 612.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide
• PubChem CID: 170670876
• Molecular Formula: C26H18ClF5N4O4S
• Molecular Weight: 612.96 g/mol
• Exact Mass: 612.07
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide
• SMILES: CS(=O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C26H18ClF5N4O4S/c1-41(38)24-19(20(29)21(30)22(31)23(24)32)26(37)36-17-7-13-16(8-18(17)40-12-4-5-39-9-12)33-10-34-25(13)35-11-2-3-15(28)14(27)6-11/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,36,37)(H,33,34,35)/t12-,41?/m0/s1
• InChIKey: GTMGIMVVOUQRRS-ZNYYAWNBSA-N
• XLogP: 5.88
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide (CID 170670876) is N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide is CS(=O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide?

The InChIKey is GTMGIMVVOUQRRS-ZNYYAWNBSA-N. The full InChI is InChI=1S/C26H18ClF5N4O4S/c1-41(38)24-19(20(29)21(30)22(31)23(24)32)26(37)36-17-7-13-16(8-18(17)40-12-4-5-39-9-12)33-10-34-25(13)35-11-2-3-15(28)14(27)6-11/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,36,37)(H,33,34,35)/t12-,41?/m0/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide has a molecular weight of 612.96 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-2,3,4,5-tetrafluoro-6-methylsulfinylbenzamide is sourced from PubChem (CID 170670876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).