5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane

C24H28ClFN4O4S — CID 158832079

About 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane

5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane (PubChem CID 158832079) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane.

Molecular Properties

• Compound Name: 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
• PubChem CID: 158832079
• Molecular Formula: C24H28ClFN4O4S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.15
• IUPAC Name: 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
• SMILES: C.CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12
• InChI: InChI=1S/C23H24ClFN4O4S.CH4/c1-31-20-11-32-12-21(20)33-19-8-14(25)4-5-17(19)28-23-22-16(24)9-15(10-18(22)26-13-27-23)29-34(30)6-2-3-7-34;/h4-5,8-10,13,20-21H,2-3,6-7,11-12H2,1H3,(H,26,27,28);1H4/t20-,21+;/m1./s1
• InChIKey: IXEAWOGLAHOETH-BHDTVMLSSA-N
• XLogP: 5.49
• TPSA: 94.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane?

The IUPAC name of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane (CID 158832079) is 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane.

What is the SMILES notation for 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane?

The canonical SMILES for 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane is C.CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(Cl)c12.

What is the InChIKey of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane?

The InChIKey is IXEAWOGLAHOETH-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S.CH4/c1-31-20-11-32-12-21(20)33-19-8-14(25)4-5-17(19)28-23-22-16(24)9-15(10-18(22)26-13-27-23)29-34(30)6-2-3-7-34;/h4-5,8-10,13,20-21H,2-3,6-7,11-12H2,1H3,(H,26,27,28);1H4/t20-,21+;/m1./s1.

What are the key properties of 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane?

5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane has a molecular weight of 523.03 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane is sourced from PubChem (CID 158832079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).