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

C16H18ClN3O2S — CID 10066567

IUPACethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-7-5-12(6-8-20)23-15-13-9-11(17)3-4-14(13)18-10-19-15/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyPWZQHRUGTPRBKM-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.00
Rot. Bonds3

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

ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 10066567) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
PubChem CID10066567
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Nameethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-7-5-12(6-8-20)23-15-13-9-11(17)3-4-14(13)18-10-19-15/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyPWZQHRUGTPRBKM-UHFFFAOYSA-N
XLogP4.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate (CID 10066567) is ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate is CCOC(=O)N1CCC(Sc2ncnc3ccc(Cl)cc23)CC1.
What is the InChIKey of ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is PWZQHRUGTPRBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-7-5-12(6-8-20)23-15-13-9-11(17)3-4-14(13)18-10-19-15/h3-4,9-10,12H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate?
ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloroquinazolin-4-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 10066567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).