11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C13H13N3O2S2 — CID 106185379

IUPAC11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1CC(n2c(=S)[nH]c3sc4c(c3c2=O)CCC4)CN1
InChIInChI=1S/C13H13N3O2S2/c17-9-4-6(5-14-9)16-12(18)10-7-2-1-3-8(7)20-11(10)15-13(16)19/h6H,1-5H2,(H,14,17)(H,15,19)
InChIKeyOZXZVIBWZXNFQX-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.67
Rot. Bonds1

About 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 106185379) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID106185379
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=C1CC(n2c(=S)[nH]c3sc4c(c3c2=O)CCC4)CN1
InChIInChI=1S/C13H13N3O2S2/c17-9-4-6(5-14-9)16-12(18)10-7-2-1-3-8(7)20-11(10)15-13(16)19/h6H,1-5H2,(H,14,17)(H,15,19)
InChIKeyOZXZVIBWZXNFQX-UHFFFAOYSA-N
XLogP1.67
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 106185379) is 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=C1CC(n2c(=S)[nH]c3sc4c(c3c2=O)CCC4)CN1.
What is the InChIKey of 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is OZXZVIBWZXNFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-9-4-6(5-14-9)16-12(18)10-7-2-1-3-8(7)20-11(10)15-13(16)19/h6H,1-5H2,(H,14,17)(H,15,19).
What are the key properties of 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 307.40 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 106185379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).