methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate

C20H18N4O4S — CID 175453328

IUPACmethyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(Nc2ccc(C#N)cc2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C20H18N4O4S/c1-26-16-8-14-15(9-17(16)27-2)23-20(29-11-18(25)28-3)24-19(14)22-13-6-4-12(10-21)5-7-13/h4-9H,11H2,1-3H3,(H,22,23,24)
InChIKeyUFKPANUWJDAYGI-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate

methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate (PubChem CID 175453328) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
PubChem CID175453328
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Namemethyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(Nc2ccc(C#N)cc2)c2cc(OC)c(OC)cc2n1
InChIInChI=1S/C20H18N4O4S/c1-26-16-8-14-15(9-17(16)27-2)23-20(29-11-18(25)28-3)24-19(14)22-13-6-4-12(10-21)5-7-13/h4-9H,11H2,1-3H3,(H,22,23,24)
InChIKeyUFKPANUWJDAYGI-UHFFFAOYSA-N
XLogP3.53
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate (CID 175453328) is methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate is COC(=O)CSc1nc(Nc2ccc(C#N)cc2)c2cc(OC)c(OC)cc2n1.
What is the InChIKey of methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate?
The InChIKey is UFKPANUWJDAYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-26-16-8-14-15(9-17(16)27-2)23-20(29-11-18(25)28-3)24-19(14)22-13-6-4-12(10-21)5-7-13/h4-9H,11H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate?
methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate has a molecular weight of 410.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-cyanoanilino)-6,7-dimethoxyquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 175453328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).