ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C19H28FN5S — CID 169255446

IUPACethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
SMILESCC.CCSc1nc2c3c(nc(CC)c(F)c3n1)CCC1CNCCN21
InChIInChI=1S/C17H22FN5S.C2H6/c1-3-11-14(18)15-13-12(20-11)6-5-10-9-19-7-8-23(10)16(13)22-17(21-15)24-4-2;1-2/h10,19H,3-9H2,1-2H3;1-2H3
InChIKeySEWNMEPEQVMCQJ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.59
Rot. Bonds3

About ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (PubChem CID 169255446) has the molecular formula C19H28FN5S and a molecular weight of 377.53 g/mol. Its IUPAC name is ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

Molecular Properties

Compound Nameethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
PubChem CID169255446
Molecular FormulaC19H28FN5S
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Nameethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
SMILESCC.CCSc1nc2c3c(nc(CC)c(F)c3n1)CCC1CNCCN21
InChIInChI=1S/C17H22FN5S.C2H6/c1-3-11-14(18)15-13-12(20-11)6-5-10-9-19-7-8-23(10)16(13)22-17(21-15)24-4-2;1-2/h10,19H,3-9H2,1-2H3;1-2H3
InChIKeySEWNMEPEQVMCQJ-UHFFFAOYSA-N
XLogP3.59
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene with MolForge

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Related Compounds

12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
CID 169255905
12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
CID 169254863
(10R)-6-chloro-4-methylsulfanyl-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 134265666
azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane
CID 169255693
tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
CID 169315615
ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169254890
ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;methanol
CID 169255262
4-methyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265834
16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255087
(1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
CID 174148619
(6aR)-3-propyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265668
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174143042

Frequently Asked Questions

What is the IUPAC name of ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The IUPAC name of ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255446) is ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.
What is the SMILES notation for ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The canonical SMILES for ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is CC.CCSc1nc2c3c(nc(CC)c(F)c3n1)CCC1CNCCN21.
What is the InChIKey of ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The InChIKey is SEWNMEPEQVMCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5S.C2H6/c1-3-11-14(18)15-13-12(20-11)6-5-10-9-19-7-8-23(10)16(13)22-17(21-15)24-4-2;1-2/h10,19H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene has a molecular weight of 377.53 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is sourced from PubChem (CID 169255446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).