methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

C20H25N3O6S — CID 4195876

IUPACmethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCN1CCOCC1
InChIInChI=1S/C20H25N3O6S/c1-3-29-17(24)13-30-20-21-16-12-14(19(26)27-2)4-5-15(16)18(25)23(20)7-6-22-8-10-28-11-9-22/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyBTFPENXWISJEON-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.17
Rot. Bonds8

About methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 4195876) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID4195876
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCN1CCOCC1
InChIInChI=1S/C20H25N3O6S/c1-3-29-17(24)13-30-20-21-16-12-14(19(26)27-2)4-5-15(16)18(25)23(20)7-6-22-8-10-28-11-9-22/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyBTFPENXWISJEON-UHFFFAOYSA-N
XLogP1.17
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (CID 4195876) is methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is CCOC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CCN1CCOCC1.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is BTFPENXWISJEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-3-29-17(24)13-30-20-21-16-12-14(19(26)27-2)4-5-15(16)18(25)23(20)7-6-22-8-10-28-11-9-22/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 4195876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).