9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

C17H13ClN4O3S2 — CID 2891856

IUPAC9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(nc(SC)[nH]c1=O)O2
InChIInChI=1S/C17H13ClN4O3S2/c1-26-16-19-12(23)10-9(7-3-5-8(18)6-4-7)11-13(24)20-17(27-2)22-15(11)25-14(10)21-16/h3-6,9H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyKLWUIENBTVYNLB-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.24
Rot. Bonds3

About 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (PubChem CID 2891856) has the molecular formula C17H13ClN4O3S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
PubChem CID2891856
Molecular FormulaC17H13ClN4O3S2
Molecular Weight420.90 g/mol
Exact Mass420.01
IUPAC Name9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(nc(SC)[nH]c1=O)O2
InChIInChI=1S/C17H13ClN4O3S2/c1-26-16-19-12(23)10-9(7-3-5-8(18)6-4-7)11-13(24)20-17(27-2)22-15(11)25-14(10)21-16/h3-6,9H,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyKLWUIENBTVYNLB-UHFFFAOYSA-N
XLogP3.24
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The IUPAC name of 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (CID 2891856) is 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The canonical SMILES for 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(nc(SC)[nH]c1=O)O2.
What is the InChIKey of 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The InChIKey is KLWUIENBTVYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S2/c1-26-16-19-12(23)10-9(7-3-5-8(18)6-4-7)11-13(24)20-17(27-2)22-15(11)25-14(10)21-16/h3-6,9H,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione has a molecular weight of 420.90 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-5,13-bis(methylsulfanyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is sourced from PubChem (CID 2891856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).