3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid

C12H12N2O3S — CID 21003198

IUPAC3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid
SMILESCOc1ccc2c(SCCC(=O)O)ncnc2c1
InChIInChI=1S/C12H12N2O3S/c1-17-8-2-3-9-10(6-8)13-7-14-12(9)18-5-4-11(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyMVIAOZWNZZKLFU-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.21
Rot. Bonds5

About 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid

3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid (PubChem CID 21003198) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid
PubChem CID21003198
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid
SMILESCOc1ccc2c(SCCC(=O)O)ncnc2c1
InChIInChI=1S/C12H12N2O3S/c1-17-8-2-3-9-10(6-8)13-7-14-12(9)18-5-4-11(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyMVIAOZWNZZKLFU-UHFFFAOYSA-N
XLogP2.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(6-methoxyquinazolin-4-yl)sulfanylpropanoate
CID 21002930
3-quinazolin-4-ylsulfanylpropanoic acid
CID 723893
2-(7-methoxyquinazolin-4-yl)acetic acid
CID 105471989
2-(7-methoxyquinazolin-4-yl)propanoic acid
CID 105490596
4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
CID 63264184
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
4-(2-methylsulfonylethylsulfanyl)quinazoline-7-carboxylic acid
CID 63659719
7-methoxyquinazoline-4-carbaldehyde
CID 105442986
3-(3-butan-2-yl-6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 45278771
(7-methoxyquinazolin-4-yl)methanamine
CID 105443558
3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 706288
(E)-3-(4-methoxyphenyl)-1-[4-(2-quinazolin-4-ylsulfanylethoxy)phenyl]prop-2-en-1-one
CID 141394286

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid (CID 21003198) is 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid is COc1ccc2c(SCCC(=O)O)ncnc2c1.
What is the InChIKey of 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid?
The InChIKey is MVIAOZWNZZKLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-8-2-3-9-10(6-8)13-7-14-12(9)18-5-4-11(15)16/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid?
3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 21003198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).