3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one

C22H22Cl2N6OS2 — CID 162228621

IUPAC3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.Clc1ncnc2sc3c(c12)CCNC3
InChIInChI=1S/C13H14ClN3OS.C9H8ClN3S/c1-7(2)13(18)17-4-3-8-9(5-17)19-12-10(8)11(14)15-6-16-12;10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h6-7H,3-5H2,1-2H3;4,11H,1-3H2
InChIKeyZVCKCACXNHGLFN-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.88
Rot. Bonds1

About 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one

3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one (PubChem CID 162228621) has the molecular formula C22H22Cl2N6OS2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one
PubChem CID162228621
Molecular FormulaC22H22Cl2N6OS2
Molecular Weight521.50 g/mol
Exact Mass520.07
IUPAC Name3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.Clc1ncnc2sc3c(c12)CCNC3
InChIInChI=1S/C13H14ClN3OS.C9H8ClN3S/c1-7(2)13(18)17-4-3-8-9(5-17)19-12-10(8)11(14)15-6-16-12;10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h6-7H,3-5H2,1-2H3;4,11H,1-3H2
InChIKeyZVCKCACXNHGLFN-UHFFFAOYSA-N
XLogP4.88
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one with MolForge

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Related Compounds

3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]pyrrolidin-2-one
CID 159343436
(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
CID 59586930
3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
CID 118553228
4-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-N,N-dimethylbutanamide
CID 123379347
1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
CID 159835012
1-[3-(dimethylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 14622389
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
CID 68716400
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 159705827
N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one?
The IUPAC name of 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one (CID 162228621) is 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.Clc1ncnc2sc3c(c12)CCNC3.
What is the InChIKey of 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one?
The InChIKey is ZVCKCACXNHGLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS.C9H8ClN3S/c1-7(2)13(18)17-4-3-8-9(5-17)19-12-10(8)11(14)15-6-16-12;10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h6-7H,3-5H2,1-2H3;4,11H,1-3H2.
What are the key properties of 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one?
3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one has a molecular weight of 521.50 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one is sourced from PubChem (CID 162228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).