2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine

C16H23N3OS3 — CID 4203174

IUPAC2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C16H23N3OS3/c1-16(2)8-10-11(9-20-16)23-14-12(10)13(17-15(18-14)21-5)22-7-6-19(3)4/h6-9H2,1-5H3
InChIKeyGBNXURRPBVZGAJ-UHFFFAOYSA-N
MW369.58 g/mol
LogP3.92
Rot. Bonds5

About 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine

2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine (PubChem CID 4203174) has the molecular formula C16H23N3OS3 and a molecular weight of 369.58 g/mol. Its IUPAC name is 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine
PubChem CID4203174
Molecular FormulaC16H23N3OS3
Molecular Weight369.58 g/mol
Exact Mass369.10
IUPAC Name2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C16H23N3OS3/c1-16(2)8-10-11(9-20-16)23-14-12(10)13(17-15(18-14)21-5)22-7-6-19(3)4/h6-9H2,1-5H3
InChIKeyGBNXURRPBVZGAJ-UHFFFAOYSA-N
XLogP3.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine (CID 4203174) is 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine is CSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine?
The InChIKey is GBNXURRPBVZGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS3/c1-16(2)8-10-11(9-20-16)23-14-12(10)13(17-15(18-14)21-5)22-7-6-19(3)4/h6-9H2,1-5H3.
What are the key properties of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine?
2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine has a molecular weight of 369.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 4203174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).