[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate

C20H17ClFN7O3S — CID 155545810

IUPAC[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nnnn1C
InChIInChI=1S/C20H17ClFN7O3S/c1-3-31-16-8-15-12(7-17(16)32-18(30)9-33-20-26-27-28-29(20)2)19(24-10-23-15)25-11-4-5-14(22)13(21)6-11/h4-8,10H,3,9H2,1-2H3,(H,23,24,25)
InChIKeyCEGWQMRNALOTDI-UHFFFAOYSA-N
MW489.92 g/mol
LogP3.79
Rot. Bonds8

About [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate

[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate (PubChem CID 155545810) has the molecular formula C20H17ClFN7O3S and a molecular weight of 489.92 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate
PubChem CID155545810
Molecular FormulaC20H17ClFN7O3S
Molecular Weight489.92 g/mol
Exact Mass489.08
IUPAC Name[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nnnn1C
InChIInChI=1S/C20H17ClFN7O3S/c1-3-31-16-8-15-12(7-17(16)32-18(30)9-33-20-26-27-28-29(20)2)19(24-10-23-15)25-11-4-5-14(22)13(21)6-11/h4-8,10H,3,9H2,1-2H3,(H,23,24,25)
InChIKeyCEGWQMRNALOTDI-UHFFFAOYSA-N
XLogP3.79
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate (CID 155545810) is [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1nnnn1C.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The InChIKey is CEGWQMRNALOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN7O3S/c1-3-31-16-8-15-12(7-17(16)32-18(30)9-33-20-26-27-28-29(20)2)19(24-10-23-15)25-11-4-5-14(22)13(21)6-11/h4-8,10H,3,9H2,1-2H3,(H,23,24,25).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate?
[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate has a molecular weight of 489.92 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-(1-methyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 155545810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).