methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate

C15H16ClN3O2S — CID 10735706

IUPACmethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C15H16ClN3O2S/c1-21-15(20)19-6-4-11(5-7-19)22-14-12-8-10(16)2-3-13(12)17-9-18-14/h2-3,8-9,11H,4-7H2,1H3
InChIKeyAFYIHSAPGWAZHW-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.61
Rot. Bonds2

About methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate

methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 10735706) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
PubChem CID10735706
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Namemethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C15H16ClN3O2S/c1-21-15(20)19-6-4-11(5-7-19)22-14-12-8-10(16)2-3-13(12)17-9-18-14/h2-3,8-9,11H,4-7H2,1H3
InChIKeyAFYIHSAPGWAZHW-UHFFFAOYSA-N
XLogP3.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate (CID 10735706) is methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate is COC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1.
What is the InChIKey of methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is AFYIHSAPGWAZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-21-15(20)19-6-4-11(5-7-19)22-14-12-8-10(16)2-3-13(12)17-9-18-14/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 337.83 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 10735706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).