3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid

C14H15ClN2O2S — CID 165492610

IUPAC3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1nc(SCCC(=O)O)c2ccc(Cl)cc2n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-3-12-16-11-8-9(15)4-5-10(11)14(17-12)20-7-6-13(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyDRBKJPXXBUYPDJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.80
Rot. Bonds6

About 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid

3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid (PubChem CID 165492610) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid
PubChem CID165492610
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1nc(SCCC(=O)O)c2ccc(Cl)cc2n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-3-12-16-11-8-9(15)4-5-10(11)14(17-12)20-7-6-13(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyDRBKJPXXBUYPDJ-UHFFFAOYSA-N
XLogP3.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
CID 165492451
3-(7-chloroquinolin-4-yl)sulfanylpropanoic acid
CID 24705650
2-(6-amino-2-propylquinazolin-4-yl)sulfanylacetic acid
CID 165499127
(7-chloro-2-propylquinazolin-4-yl)hydrazine
CID 106583898
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
3-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
CID 1349287
4-chloro-6-iodo-2-propylquinazoline
CID 10616606
(6-chloro-2-propylquinazolin-4-yl)hydrazine
CID 106583784
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid
CID 21003198
4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
CID 82264644
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 2488402

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid (CID 165492610) is 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid is CCCc1nc(SCCC(=O)O)c2ccc(Cl)cc2n1.
What is the InChIKey of 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid?
The InChIKey is DRBKJPXXBUYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-2-3-12-16-11-8-9(15)4-5-10(11)14(17-12)20-7-6-13(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid?
3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-propylquinazolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 165492610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).