8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

C19H22N4O2S2 — CID 75546887

IUPAC8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
SMILESCCCCN1C(=O)c2sccc2N2C(SCc3cccc(OC)c3)=NNC12
InChIInChI=1S/C19H22N4O2S2/c1-3-4-9-22-17(24)16-15(8-10-26-16)23-18(22)20-21-19(23)27-12-13-6-5-7-14(11-13)25-2/h5-8,10-11,18,20H,3-4,9,12H2,1-2H3
InChIKeyDEXWPINBKZJSMX-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.91
Rot. Bonds6

About 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one (PubChem CID 75546887) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one.

Molecular Properties

Compound Name8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
PubChem CID75546887
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
SMILESCCCCN1C(=O)c2sccc2N2C(SCc3cccc(OC)c3)=NNC12
InChIInChI=1S/C19H22N4O2S2/c1-3-4-9-22-17(24)16-15(8-10-26-16)23-18(22)20-21-19(23)27-12-13-6-5-7-14(11-13)25-2/h5-8,10-11,18,20H,3-4,9,12H2,1-2H3
InChIKeyDEXWPINBKZJSMX-UHFFFAOYSA-N
XLogP3.91
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
CID 75546846
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 75549313
3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 75118292
7-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547327
1-butyl-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 84602746
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75188027
1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779718
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971
6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7328016
5-butyl-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770766
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810

Frequently Asked Questions

What is the IUPAC name of 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
The IUPAC name of 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one (CID 75546887) is 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one.
What is the SMILES notation for 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
The canonical SMILES for 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one is CCCCN1C(=O)c2sccc2N2C(SCc3cccc(OC)c3)=NNC12.
What is the InChIKey of 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
The InChIKey is DEXWPINBKZJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-3-4-9-22-17(24)16-15(8-10-26-16)23-18(22)20-21-19(23)27-12-13-6-5-7-14(11-13)25-2/h5-8,10-11,18,20H,3-4,9,12H2,1-2H3.
What are the key properties of 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one?
8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one has a molecular weight of 402.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one is sourced from PubChem (CID 75546887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).