13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C9H6ClN5OS — CID 155287637

IUPAC13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCN1c2nc(Cl)ncc2NC(=O)c2ncsc21
InChIInChI=1S/C9H6ClN5OS/c1-15-6-4(2-11-9(10)14-6)13-7(16)5-8(15)17-3-12-5/h2-3H,1H3,(H,13,16)
InChIKeyCYWMQGNEBKHESF-UHFFFAOYSA-N
MW267.70 g/mol
LogP1.92
Rot. Bonds

About 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 155287637) has the molecular formula C9H6ClN5OS and a molecular weight of 267.70 g/mol. Its IUPAC name is 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID155287637
Molecular FormulaC9H6ClN5OS
Molecular Weight267.70 g/mol
Exact Mass267.00
IUPAC Name13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCN1c2nc(Cl)ncc2NC(=O)c2ncsc21
InChIInChI=1S/C9H6ClN5OS/c1-15-6-4(2-11-9(10)14-6)13-7(16)5-8(15)17-3-12-5/h2-3H,1H3,(H,13,16)
InChIKeyCYWMQGNEBKHESF-UHFFFAOYSA-N
XLogP1.92
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Related Compounds

13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287349
(7S)-2-chloro-7-ethyl-8-methyl-5,7-dihydropteridin-6-one
CID 146195195
2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
CID 90368268
2-chloro-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 123520942
(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one
CID 145360454
2-chloro-8-methyl-6,7-dihydro-5H-pteridine
CID 55252657
2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 58154012
pyrrolo[3,4-d][1,3]thiazole-4,6-dione
CID 18442733
2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 58153911
13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721806
2-chloro-8-[(4-methoxyphenyl)methyl]-5,7-dihydropteridin-6-one
CID 175229386
2-chloro-7-methyl-9H-purin-8-one
CID 88548661

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 155287637) is 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CN1c2nc(Cl)ncc2NC(=O)c2ncsc21.
What is the InChIKey of 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is CYWMQGNEBKHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5OS/c1-15-6-4(2-11-9(10)14-6)13-7(16)5-8(15)17-3-12-5/h2-3H,1H3,(H,13,16).
What are the key properties of 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 267.70 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 155287637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).