10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene

C12H11ClN4OS — CID 156894891

IUPAC10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
SMILESClc1ncc2c3cnsc3n(C3CCOCC3)c2n1
InChIInChI=1S/C12H11ClN4OS/c13-12-14-5-8-9-6-15-19-11(9)17(10(8)16-12)7-1-3-18-4-2-7/h5-7H,1-4H2
InChIKeyRSYZHNIDXQAUIH-UHFFFAOYSA-N
MW294.77 g/mol
LogP3.05
Rot. Bonds1

About 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene

10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene (PubChem CID 156894891) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene.

Molecular Properties

Compound Name10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
PubChem CID156894891
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC Name10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene
SMILESClc1ncc2c3cnsc3n(C3CCOCC3)c2n1
InChIInChI=1S/C12H11ClN4OS/c13-12-14-5-8-9-6-15-19-11(9)17(10(8)16-12)7-1-3-18-4-2-7/h5-7H,1-4H2
InChIKeyRSYZHNIDXQAUIH-UHFFFAOYSA-N
XLogP3.05
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene with MolForge

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Related Compounds

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CID 162716275
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CID 156894904
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
CID 162680307
2,8-dichloro-9-cyclopentylpurine
CID 54445306
2-chloro-9-(oxan-4-yl)-7,8-dihydropurine
CID 141313293
(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)-morpholin-4-ylmethanone
CID 178155447
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
2-chloro-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidine
CID 84819779
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
6-chloro-1-cyclopropylpyrazolo[3,4-d]pyrimidine
CID 134607575
5-bromo-2-chloro-7-cyclohexylpyrrolo[2,3-d]pyrimidine
CID 118448358
2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
CID 147432522

Frequently Asked Questions

What is the IUPAC name of 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
The IUPAC name of 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene (CID 156894891) is 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene.
What is the SMILES notation for 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
The canonical SMILES for 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene is Clc1ncc2c3cnsc3n(C3CCOCC3)c2n1.
What is the InChIKey of 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
The InChIKey is RSYZHNIDXQAUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c13-12-14-5-8-9-6-15-19-11(9)17(10(8)16-12)7-1-3-18-4-2-7/h5-7H,1-4H2.
What are the key properties of 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene?
10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene has a molecular weight of 294.77 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-7-(oxan-4-yl)-5-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaene is sourced from PubChem (CID 156894891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).