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

C19H19ClN4O2S — CID 53074364

IUPAC11-[(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
SMILESCC(C)CCn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12
InChIInChI=1S/C19H19ClN4O2S/c1-12(2)6-8-22-17(25)16-15(7-9-27-16)24-18(22)21-23(19(24)26)11-13-4-3-5-14(20)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyGCVDDBOXQVVUAH-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.62
Rot. Bonds5

About 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

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 (PubChem CID 53074364) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID53074364
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name11-[(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
SMILESCC(C)CCn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12
InChIInChI=1S/C19H19ClN4O2S/c1-12(2)6-8-22-17(25)16-15(7-9-27-16)24-18(22)21-23(19(24)26)11-13-4-3-5-14(20)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3
InChIKeyGCVDDBOXQVVUAH-UHFFFAOYSA-N
XLogP3.62
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
CID 53199261
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
N-[(2S)-butan-2-yl]-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113563
4-(3-methylbutyl)-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058662
N-(2-fluorophenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199278
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-[(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
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCn1c(=O)c2sccc2n2c(=O)n(Cc3cccc(Cl)c3)nc12.
What is the InChIKey of 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?
The InChIKey is GCVDDBOXQVVUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-12(2)6-8-22-17(25)16-15(7-9-27-16)24-18(22)21-23(19(24)26)11-13-4-3-5-14(20)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 402.91 g/mol, XLogP of 3.62, 5 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-(3-methylbutyl)-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 53074364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).