10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C23H19ClN2O2S2 — CID 2399512

IUPAC10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCOc1cccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C23H19ClN2O2S2/c1-27-15-4-2-5-16(12-15)28-22-21-18-6-3-7-19(18)30-23(21)26-20(25-22)13-29-17-10-8-14(24)9-11-17/h2,4-5,8-12H,3,6-7,13H2,1H3
InChIKeyZJRSNUWERZFYAK-UHFFFAOYSA-N
MW455.00 g/mol
LogP6.93
Rot. Bonds6

About 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 2399512) has the molecular formula C23H19ClN2O2S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID2399512
Molecular FormulaC23H19ClN2O2S2
Molecular Weight455.00 g/mol
Exact Mass454.06
IUPAC Name10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCOc1cccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C23H19ClN2O2S2/c1-27-15-4-2-5-16(12-15)28-22-21-18-6-3-7-19(18)30-23(21)26-20(25-22)13-29-17-10-8-14(24)9-11-17/h2,4-5,8-12H,3,6-7,13H2,1H3
InChIKeyZJRSNUWERZFYAK-UHFFFAOYSA-N
XLogP6.93
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

10-[(4-chlorophenyl)sulfanylmethyl]-N-(3,5-dimethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2482973
10-[(4-chlorophenyl)sulfanylmethyl]-N,N-bis(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 16553320
12-(3,5-dimethoxyphenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9196176
10-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 17403407
4-[4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2107166
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740
2-[1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497754
4-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-2-one
CID 26452903
methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
CID 9112133
3-[[[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137271822
4-[[12-(3-fluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 2686501
1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-3-carboxamide
CID 60507616

Frequently Asked Questions

What is the IUPAC name of 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 2399512) is 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is COc1cccc(Oc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)c1.
What is the InChIKey of 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is ZJRSNUWERZFYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S2/c1-27-15-4-2-5-16(12-15)28-22-21-18-6-3-7-19(18)30-23(21)26-20(25-22)13-29-17-10-8-14(24)9-11-17/h2,4-5,8-12H,3,6-7,13H2,1H3.
What are the key properties of 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 455.00 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 2399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).