5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C13H8N4O3S3 — CID 139232926

IUPAC5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1cccs1)c1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C13H8N4O3S3/c18-8-6-5(4-2-1-3-23-4)7-9(19)15-13(22)17-11(7)20-10(6)16-12(21)14-8/h1-3,5H,(H2,14,16,18,21)(H2,15,17,19,22)
InChIKeyRNTAYDHWKPPTIT-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.53
Rot. Bonds1

About 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 139232926) has the molecular formula C13H8N4O3S3 and a molecular weight of 364.43 g/mol. Its IUPAC name is 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID139232926
Molecular FormulaC13H8N4O3S3
Molecular Weight364.43 g/mol
Exact Mass363.98
IUPAC Name5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1cccs1)c1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C13H8N4O3S3/c18-8-6-5(4-2-1-3-23-4)7-9(19)15-13(22)17-11(7)20-10(6)16-12(21)14-8/h1-3,5H,(H2,14,16,18,21)(H2,15,17,19,22)
InChIKeyRNTAYDHWKPPTIT-UHFFFAOYSA-N
XLogP2.53
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 139232926) is 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=c1[nH]c(=S)[nH]c2c1C(c1cccs1)c1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is RNTAYDHWKPPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S3/c18-8-6-5(4-2-1-3-23-4)7-9(19)15-13(22)17-11(7)20-10(6)16-12(21)14-8/h1-3,5H,(H2,14,16,18,21)(H2,15,17,19,22).
What are the key properties of 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 364.43 g/mol, XLogP of 2.53, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis(sulfanylidene)-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 139232926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).