1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one

C12H11ClN2OS — CID 158138148

IUPAC1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one
SMILESCC(=O)CC1CCc2sc3ncnc(Cl)c3c21
InChIInChI=1S/C12H11ClN2OS/c1-6(16)4-7-2-3-8-9(7)10-11(13)14-5-15-12(10)17-8/h5,7H,2-4H2,1H3
InChIKeyZXDUWXDGTXDPDQ-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.35
Rot. Bonds2

About 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one

1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one (PubChem CID 158138148) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one
PubChem CID158138148
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one
SMILESCC(=O)CC1CCc2sc3ncnc(Cl)c3c21
InChIInChI=1S/C12H11ClN2OS/c1-6(16)4-7-2-3-8-9(7)10-11(13)14-5-15-12(10)17-8/h5,7H,2-4H2,1H3
InChIKeyZXDUWXDGTXDPDQ-UHFFFAOYSA-N
XLogP3.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[12-(cyclohexylamino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 131993707
tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methanol
CID 159409797
2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
CID 123407817
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol
CID 158779692
2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
tert-butyl N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
CID 86695090
2-[(3S)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanol;2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)ethanol;1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one;deuterio(fluoro)methane;ethyl 2-amino-4-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-cyanoacetate;formamide;oxolane;2-(2-oxopropyl)cyclopentan-1-one;3-(2-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;phosphoryl trichloride
CID 158138147
ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)acetate;ethyl 2-cyanoacetate;ethyl 2-(2-oxocyclopentyl)acetate;ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-3-yl)acetate;formamide;methane;phosphoryl trichloride
CID 159884762
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
CID 123876360

Frequently Asked Questions

What is the IUPAC name of 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one?
The IUPAC name of 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one (CID 158138148) is 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one.
What is the SMILES notation for 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one?
The canonical SMILES for 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one is CC(=O)CC1CCc2sc3ncnc(Cl)c3c21.
What is the InChIKey of 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one?
The InChIKey is ZXDUWXDGTXDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-6(16)4-7-2-3-8-9(7)10-11(13)14-5-15-12(10)17-8/h5,7H,2-4H2,1H3.
What are the key properties of 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one?
1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one has a molecular weight of 266.75 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one is sourced from PubChem (CID 158138148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).