ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C27H25N5O5S — CID 90990151

About ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 90990151) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 90990151
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1cccc(COc2cc3ncnc(Nc4cccc(C#N)c4)c3cc2OC)c1
• InChI: InChI=1S/C27H25N5O5S/c1-4-36-27(33)32-38(3,34)21-10-6-8-19(12-21)16-37-25-14-23-22(13-24(25)35-2)26(30-17-29-23)31-20-9-5-7-18(11-20)15-28/h5-14,17H,3-4,16H2,1-2H3,(H,29,30,31)(H,32,33,34)
• InChIKey: ORMFFBJKYHDRBP-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 135.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 90990151) is ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1cccc(COc2cc3ncnc(Nc4cccc(C#N)c4)c3cc2OC)c1.

What is the InChIKey of ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is ORMFFBJKYHDRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-4-36-27(33)32-38(3,34)21-10-6-8-19(12-21)16-37-25-14-23-22(13-24(25)35-2)26(30-17-29-23)31-20-9-5-7-18(11-20)15-28/h5-14,17H,3-4,16H2,1-2H3,(H,29,30,31)(H,32,33,34).

What are the key properties of ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 531.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 90990151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).