quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C15H10ClN3O2S — CID 19245651

IUPACquinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)Oc2cccc3cccnc23)n1
InChIInChI=1S/C15H10ClN3O2S/c1-22-15-18-8-10(16)13(19-15)14(20)21-11-6-2-4-9-5-3-7-17-12(9)11/h2-8H,1H3
InChIKeyJBBOFAIEVOZCIN-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.62
Rot. Bonds3

About quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 19245651) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID19245651
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Namequinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)Oc2cccc3cccnc23)n1
InChIInChI=1S/C15H10ClN3O2S/c1-22-15-18-8-10(16)13(19-15)14(20)21-11-6-2-4-9-5-3-7-17-12(9)11/h2-8H,1H3
InChIKeyJBBOFAIEVOZCIN-UHFFFAOYSA-N
XLogP3.62
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 154085915
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5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040603
hydron;quinolin-8-yl thiophene-2-carboxylate;chloride
CID 652773
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040462
quinolin-8-yl N-(3,4-dichlorophenyl)carbamate
CID 3623243
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
quinolin-8-yl 2-ethenylbenzoate
CID 162003110
quinolin-8-yl 1-hydroxynaphthalene-2-carboxylate
CID 90474305
CID 137322014
CID 137322014
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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 19245651) is quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)Oc2cccc3cccnc23)n1.
What is the InChIKey of quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is JBBOFAIEVOZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c1-22-15-18-8-10(16)13(19-15)14(20)21-11-6-2-4-9-5-3-7-17-12(9)11/h2-8H,1H3.
What are the key properties of quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 331.78 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 19245651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).