13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C16H14N4O2S — CID 11580670

IUPAC13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1ccnc2sc3c(=O)n(Cc4ccco4)cnc3c12
InChIInChI=1S/C16H14N4O2S/c1-19(2)11-5-6-17-15-12(11)13-14(23-15)16(21)20(9-18-13)8-10-4-3-7-22-10/h3-7,9H,8H2,1-2H3
InChIKeyHYHWQFJBNSHDHB-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.71
Rot. Bonds3

About 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11580670) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11580670
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1ccnc2sc3c(=O)n(Cc4ccco4)cnc3c12
InChIInChI=1S/C16H14N4O2S/c1-19(2)11-5-6-17-15-12(11)13-14(23-15)16(21)20(9-18-13)8-10-4-3-7-22-10/h3-7,9H,8H2,1-2H3
InChIKeyHYHWQFJBNSHDHB-UHFFFAOYSA-N
XLogP2.71
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11580670) is 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CN(C)c1ccnc2sc3c(=O)n(Cc4ccco4)cnc3c12.
What is the InChIKey of 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is HYHWQFJBNSHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-19(2)11-5-6-17-15-12(11)13-14(23-15)16(21)20(9-18-13)8-10-4-3-7-22-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 326.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-(furan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11580670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).