ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate

C28H23FN2O3S2 — CID 10006827

IUPACethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(-c3cc(C)nc(C)c3)c3c(c2c1=O)Sc1ccccc1S3
InChIInChI=1S/C28H23FN2O3S2/c1-4-34-28(33)18-13-31(17-9-10-17)24-22(25(18)32)27-26(35-19-7-5-6-8-20(19)36-27)21(23(24)29)16-11-14(2)30-15(3)12-16/h5-8,11-13,17H,4,9-10H2,1-3H3
InChIKeyYKPUHXWNJZFGKE-UHFFFAOYSA-N
MW518.64 g/mol
LogP6.95
Rot. Bonds4

About ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate

ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate (PubChem CID 10006827) has the molecular formula C28H23FN2O3S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate
PubChem CID10006827
Molecular FormulaC28H23FN2O3S2
Molecular Weight518.64 g/mol
Exact Mass518.11
IUPAC Nameethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(-c3cc(C)nc(C)c3)c3c(c2c1=O)Sc1ccccc1S3
InChIInChI=1S/C28H23FN2O3S2/c1-4-34-28(33)18-13-31(17-9-10-17)24-22(25(18)32)27-26(35-19-7-5-6-8-20(19)36-27)21(23(24)29)16-11-14(2)30-15(3)12-16/h5-8,11-13,17H,4,9-10H2,1-3H3
InChIKeyYKPUHXWNJZFGKE-UHFFFAOYSA-N
XLogP6.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
CID 59889256
ethyl 1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70367892
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15729405
ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 54477995
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate (CID 10006827) is ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(-c3cc(C)nc(C)c3)c3c(c2c1=O)Sc1ccccc1S3.
What is the InChIKey of ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate?
The InChIKey is YKPUHXWNJZFGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3S2/c1-4-34-28(33)18-13-31(17-9-10-17)24-22(25(18)32)27-26(35-19-7-5-6-8-20(19)36-27)21(23(24)29)16-11-14(2)30-15(3)12-16/h5-8,11-13,17H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate?
ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate is sourced from PubChem (CID 10006827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).