2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

C17H16N4O2S2 — CID 1188510

IUPAC2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccn1
InChIInChI=1S/C17H16N4O2S2/c22-13(19-8-10-4-1-2-7-18-10)9-24-17-20-15(23)14-11-5-3-6-12(11)25-16(14)21-17/h1-2,4,7H,3,5-6,8-9H2,(H,19,22)(H,20,21,23)
InChIKeyRUMLTWQOECFBDD-UHFFFAOYSA-N
MW372.48 g/mol
LogP2.28
Rot. Bonds5

About 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 1188510) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID1188510
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccn1
InChIInChI=1S/C17H16N4O2S2/c22-13(19-8-10-4-1-2-7-18-10)9-24-17-20-15(23)14-11-5-3-6-12(11)25-16(14)21-17/h1-2,4,7H,3,5-6,8-9H2,(H,19,22)(H,20,21,23)
InChIKeyRUMLTWQOECFBDD-UHFFFAOYSA-N
XLogP2.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 1188510) is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccn1.
What is the InChIKey of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is RUMLTWQOECFBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c22-13(19-8-10-4-1-2-7-18-10)9-24-17-20-15(23)14-11-5-3-6-12(11)25-16(14)21-17/h1-2,4,7H,3,5-6,8-9H2,(H,19,22)(H,20,21,23).
What are the key properties of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 372.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 1188510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).