3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C19H18N4O2S2 — CID 1213183

IUPAC3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C19H18N4O2S2/c1-3-26-19-21-20-18-22(12-8-4-5-9-13(12)25-2)16(24)15-11-7-6-10-14(11)27-17(15)23(18)19/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeyJPRQRAMAWZAPIK-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.70
Rot. Bonds4

About 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 1213183) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID1213183
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C19H18N4O2S2/c1-3-26-19-21-20-18-22(12-8-4-5-9-13(12)25-2)16(24)15-11-7-6-10-14(11)27-17(15)23(18)19/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeyJPRQRAMAWZAPIK-UHFFFAOYSA-N
XLogP3.70
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (CID 1213183) is 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is JPRQRAMAWZAPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-3-26-19-21-20-18-22(12-8-4-5-9-13(12)25-2)16(24)15-11-7-6-10-14(11)27-17(15)23(18)19/h4-5,8-9H,3,6-7,10H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 398.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-7-(2-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 1213183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).