N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

C19H19N3O2S2 — CID 53029298

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESCSc1ccc(CCNC(=O)c2cnc3sc4c(n3c2=O)CCC4)cc1
InChIInChI=1S/C19H19N3O2S2/c1-25-13-7-5-12(6-8-13)9-10-20-17(23)14-11-21-19-22(18(14)24)15-3-2-4-16(15)26-19/h5-8,11H,2-4,9-10H2,1H3,(H,20,23)
InChIKeyOFMIMCOYHJRPHE-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.94
Rot. Bonds5

About N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (PubChem CID 53029298) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
PubChem CID53029298
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESCSc1ccc(CCNC(=O)c2cnc3sc4c(n3c2=O)CCC4)cc1
InChIInChI=1S/C19H19N3O2S2/c1-25-13-7-5-12(6-8-13)9-10-20-17(23)14-11-21-19-22(18(14)24)15-3-2-4-16(15)26-19/h5-8,11H,2-4,9-10H2,1H3,(H,20,23)
InChIKeyOFMIMCOYHJRPHE-UHFFFAOYSA-N
XLogP2.94
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (CID 53029298) is N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is CSc1ccc(CCNC(=O)c2cnc3sc4c(n3c2=O)CCC4)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The InChIKey is OFMIMCOYHJRPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-25-13-7-5-12(6-8-13)9-10-20-17(23)14-11-21-19-22(18(14)24)15-3-2-4-16(15)26-19/h5-8,11H,2-4,9-10H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is sourced from PubChem (CID 53029298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).