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

C21H35ClFN5S — CID 169255905

IUPAC12-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
SMILESCC.CC.CC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)CCC1CNCCN21
InChIInChI=1S/C15H17ClFN5S.3C2H6/c1-2-23-15-20-12-10-9(19-13(16)11(12)17)4-3-8-7-18-5-6-22(8)14(10)21-15;3*1-2/h8,18H,2-7H2,1H3;3*1-2H3
InChIKeyBNPDNDLGAQZWQY-UHFFFAOYSA-N
MW444.06 g/mol
LogP5.73
Rot. Bonds2

About 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

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 (PubChem CID 169255905) has the molecular formula C21H35ClFN5S and a molecular weight of 444.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID169255905
Molecular FormulaC21H35ClFN5S
Molecular Weight444.06 g/mol
Exact Mass443.23
IUPAC Name12-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
SMILESCC.CC.CC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)CCC1CNCCN21
InChIInChI=1S/C15H17ClFN5S.3C2H6/c1-2-23-15-20-12-10-9(19-13(16)11(12)17)4-3-8-7-18-5-6-22(8)14(10)21-15;3*1-2/h8,18H,2-7H2,1H3;3*1-2H3
InChIKeyBNPDNDLGAQZWQY-UHFFFAOYSA-N
XLogP5.73
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168999632
5-Bromo-4-(2-but-1-en-2-yl-2-ethylpiperazin-1-yl)-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169254947
12-Chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169254963
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 169255139
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
CID 169255179
5-[2-(Azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255186
Butylamino 12-chloro-7-ethyl-16-ethylsulfanyl-13-fluoro-9-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 169255214
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555
(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169255590
butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate
CID 169255745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)CCC1CNCCN21.
What is the InChIKey of 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?
The InChIKey is BNPDNDLGAQZWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5S.3C2H6/c1-2-23-15-20-12-10-9(19-13(16)11(12)17)4-3-8-7-18-5-6-22(8)14(10)21-15;3*1-2/h8,18H,2-7H2,1H3;3*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 444.06 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169255905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).