2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid

C14H15ClN2O2S — CID 165492451

IUPAC2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
SMILESCC(C)Cc1nc(SCC(=O)O)c2ccc(Cl)cc2n1
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)5-12-16-11-6-9(15)3-4-10(11)14(17-12)20-7-13(18)19/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyQPKDZSGAPSLQOO-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.66
Rot. Bonds5

About 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid

2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid (PubChem CID 165492451) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
PubChem CID165492451
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid
SMILESCC(C)Cc1nc(SCC(=O)O)c2ccc(Cl)cc2n1
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)5-12-16-11-6-9(15)3-4-10(11)14(17-12)20-7-13(18)19/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyQPKDZSGAPSLQOO-UHFFFAOYSA-N
XLogP3.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid (CID 165492451) is 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid is CC(C)Cc1nc(SCC(=O)O)c2ccc(Cl)cc2n1.
What is the InChIKey of 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
The InChIKey is QPKDZSGAPSLQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(2)5-12-16-11-6-9(15)3-4-10(11)14(17-12)20-7-13(18)19/h3-4,6,8H,5,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid?
2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid has a molecular weight of 310.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(2-methylpropyl)quinazolin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 165492451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).