11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C17H15ClN4O2S — CID 53074346

IUPAC11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCCn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12
InChIInChI=1S/C17H15ClN4O2S/c1-2-7-20-15(23)14-13(6-8-25-14)22-16(20)19-21(17(22)24)10-11-4-3-5-12(18)9-11/h3-6,8-9H,2,7,10H2,1H3
InChIKeyWULYPMWNMMEFOK-UHFFFAOYSA-N
MW374.85 g/mol
LogP2.98
Rot. Bonds4

About 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074346) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074346
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCCn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12
InChIInChI=1S/C17H15ClN4O2S/c1-2-7-20-15(23)14-13(6-8-25-14)22-16(20)19-21(17(22)24)10-11-4-3-5-12(18)9-11/h3-6,8-9H,2,7,10H2,1H3
InChIKeyWULYPMWNMMEFOK-UHFFFAOYSA-N
XLogP2.98
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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Related Compounds

11-[(3-chlorophenyl)methyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074364
11-[(3-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074542
11-[(2-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074344
11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074348
11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074545
11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074360
2-benzyl-8-chloro-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058788
8-[(4-propan-2-ylphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074551
8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074481
11-[(4-bromophenyl)methyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074570
2-[(4-chlorophenyl)methyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058615
11-[2-(4-methylphenyl)-2-oxoethyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074704

Frequently Asked Questions

What is the IUPAC name of 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074346) is 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is CCCn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12.
What is the InChIKey of 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is WULYPMWNMMEFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-7-20-15(23)14-13(6-8-25-14)22-16(20)19-21(17(22)24)10-11-4-3-5-12(18)9-11/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 374.85 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).