ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate

C18H13ClF2N2O3S — CID 21294406

IUPACethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)n(-c2ccncc2Cl)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C18H13ClF2N2O3S/c1-3-26-18(25)15-16(24)9-6-11(20)12(21)7-14(9)23(17(15)27-2)13-4-5-22-8-10(13)19/h4-8H,3H2,1-2H3
InChIKeyQUGBQEIBSGQWKH-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.22
Rot. Bonds4

About ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate

ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate (PubChem CID 21294406) has the molecular formula C18H13ClF2N2O3S and a molecular weight of 410.83 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
PubChem CID21294406
Molecular FormulaC18H13ClF2N2O3S
Molecular Weight410.83 g/mol
Exact Mass410.03
IUPAC Nameethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(SC)n(-c2ccncc2Cl)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C18H13ClF2N2O3S/c1-3-26-18(25)15-16(24)9-6-11(20)12(21)7-14(9)23(17(15)27-2)13-4-5-22-8-10(13)19/h4-8H,3H2,1-2H3
InChIKeyQUGBQEIBSGQWKH-UHFFFAOYSA-N
XLogP4.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate (CID 21294406) is ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(SC)n(-c2ccncc2Cl)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
The InChIKey is QUGBQEIBSGQWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O3S/c1-3-26-18(25)15-16(24)9-6-11(20)12(21)7-14(9)23(17(15)27-2)13-4-5-22-8-10(13)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate?
ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate has a molecular weight of 410.83 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-pyridinyl)-6,7-difluoro-2-methylsulfanyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 21294406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).