methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

C21H24N4O4S2 — CID 22589605

IUPACmethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCc3csc(C)n3)nc2c1
InChIInChI=1S/C21H24N4O4S2/c1-14-22-16(12-30-14)13-31-21-23-18-11-15(20(27)28-2)3-4-17(18)19(26)25(21)6-5-24-7-9-29-10-8-24/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyBCUMEXTUUAUZNL-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.57
Rot. Bonds7

About methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 22589605) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID22589605
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Namemethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCc3csc(C)n3)nc2c1
InChIInChI=1S/C21H24N4O4S2/c1-14-22-16(12-30-14)13-31-21-23-18-11-15(20(27)28-2)3-4-17(18)19(26)25(21)6-5-24-7-9-29-10-8-24/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyBCUMEXTUUAUZNL-UHFFFAOYSA-N
XLogP2.57
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate (CID 22589605) is methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCc3csc(C)n3)nc2c1.
What is the InChIKey of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is BCUMEXTUUAUZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-14-22-16(12-30-14)13-31-21-23-18-11-15(20(27)28-2)3-4-17(18)19(26)25(21)6-5-24-7-9-29-10-8-24/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(2-morpholin-4-ylethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 22589605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).