methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate

C12H11ClN2O3S — CID 174367309

IUPACmethyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc2nc[nH]c(=O)c2c1Cl
InChIInChI=1S/C12H11ClN2O3S/c1-18-9(16)4-5-19-8-3-2-7-10(11(8)13)12(17)15-6-14-7/h2-3,6H,4-5H2,1H3,(H,14,15,17)
InChIKeyORHXQNHULGIODY-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.23
Rot. Bonds4

About methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate

methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate (PubChem CID 174367309) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate
PubChem CID174367309
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Namemethyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc2nc[nH]c(=O)c2c1Cl
InChIInChI=1S/C12H11ClN2O3S/c1-18-9(16)4-5-19-8-3-2-7-10(11(8)13)12(17)15-6-14-7/h2-3,6H,4-5H2,1H3,(H,14,15,17)
InChIKeyORHXQNHULGIODY-UHFFFAOYSA-N
XLogP2.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate (CID 174367309) is methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate is COC(=O)CCSc1ccc2nc[nH]c(=O)c2c1Cl.
What is the InChIKey of methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate?
The InChIKey is ORHXQNHULGIODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-18-9(16)4-5-19-8-3-2-7-10(11(8)13)12(17)15-6-14-7/h2-3,6H,4-5H2,1H3,(H,14,15,17).
What are the key properties of methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate?
methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate has a molecular weight of 298.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 174367309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).