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

C24H25Cl2N7OS2 — CID 159343436

IUPAC3-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
SMILESClc1ncnc2sc3c(c12)CCNC3.O=C1CCCN1CCN1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C15H17ClN4OS.C9H8ClN3S/c16-14-13-10-3-5-19(6-7-20-4-1-2-12(20)21)8-11(10)22-15(13)18-9-17-14;10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h9H,1-8H2;4,11H,1-3H2
InChIKeyLGKOCNGAZNYOLF-UHFFFAOYSA-N
MW562.55 g/mol
LogP4.32
Rot. Bonds3

About 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

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 (PubChem CID 159343436) has the molecular formula C24H25Cl2N7OS2 and a molecular weight of 562.55 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-[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.

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-[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
PubChem CID159343436
Molecular FormulaC24H25Cl2N7OS2
Molecular Weight562.55 g/mol
Exact Mass561.09
IUPAC Name3-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
SMILESClc1ncnc2sc3c(c12)CCNC3.O=C1CCCN1CCN1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C15H17ClN4OS.C9H8ClN3S/c16-14-13-10-3-5-19(6-7-20-4-1-2-12(20)21)8-11(10)22-15(13)18-9-17-14;10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h9H,1-8H2;4,11H,1-3H2
InChIKeyLGKOCNGAZNYOLF-UHFFFAOYSA-N
XLogP4.32
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-(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
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
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
1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine
CID 129050109
N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50965622
4-[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]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 160921786
(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
(7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N,N-dimethyl-4-[[6-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158970627
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 2458066
4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50983831
N-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 95144552
1-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 4814061

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-[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?
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-[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) is 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.
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-[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?
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-[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 is Clc1ncnc2sc3c(c12)CCNC3.O=C1CCCN1CCN1CCc2c(sc3ncnc(Cl)c23)C1.
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-[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?
The InChIKey is LGKOCNGAZNYOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS.C9H8ClN3S/c16-14-13-10-3-5-19(6-7-20-4-1-2-12(20)21)8-11(10)22-15(13)18-9-17-14;10-8-7-5-1-2-11-3-6(5)14-9(7)13-4-12-8/h9H,1-8H2;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-[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?
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 has a molecular weight of 562.55 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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-[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 is sourced from PubChem (CID 159343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).