ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate

C17H15N3O3S — CID 4561647

IUPACethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc2cccnc12
InChIInChI=1S/C17H15N3O3S/c1-3-22-16(21)12-10-19-17(24-2)20-15(12)23-13-8-4-6-11-7-5-9-18-14(11)13/h4-10H,3H2,1-2H3
InChIKeyPEALGRHCWHNSGV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.72
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate (PubChem CID 4561647) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
PubChem CID4561647
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1cccc2cccnc12
InChIInChI=1S/C17H15N3O3S/c1-3-22-16(21)12-10-19-17(24-2)20-15(12)23-13-8-4-6-11-7-5-9-18-14(11)13/h4-10H,3H2,1-2H3
InChIKeyPEALGRHCWHNSGV-UHFFFAOYSA-N
XLogP3.72
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

quinolin-8-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 19245651
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 1,6-naphthyridine-8-carboxylate
CID 141265974
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 7-fluoroquinoline-8-carboxylate
CID 71721095
ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate
CID 990594
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
(2-ethoxy-2-oxoethyl) quinoline-8-carboxylate
CID 156784180
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 71224238
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate (CID 4561647) is ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1cccc2cccnc12.
What is the InChIKey of ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate?
The InChIKey is PEALGRHCWHNSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-3-22-16(21)12-10-19-17(24-2)20-15(12)23-13-8-4-6-11-7-5-9-18-14(11)13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate is sourced from PubChem (CID 4561647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).