5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C16H14N4O3S — CID 714434

IUPAC5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12
InChIInChI=1S/C16H14N4O3S/c1-9-6-10(8-22-2)12-13-14(24-15(12)17-9)16(21)20(19-18-13)7-11-4-3-5-23-11/h3-6H,7-8H2,1-2H3
InChIKeyAVHHNVCZCZRLPX-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.50
Rot. Bonds4

About 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 714434) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID714434
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12
InChIInChI=1S/C16H14N4O3S/c1-9-6-10(8-22-2)12-13-14(24-15(12)17-9)16(21)20(19-18-13)7-11-4-3-5-23-11/h3-6H,7-8H2,1-2H3
InChIKeyAVHHNVCZCZRLPX-UHFFFAOYSA-N
XLogP2.50
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[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 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 714434) is 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COCc1cc(C)nc2sc3c(=O)n(Cc4ccco4)nnc3c12.
What is the InChIKey of 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is AVHHNVCZCZRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-9-6-10(8-22-2)12-13-14(24-15(12)17-9)16(21)20(19-18-13)7-11-4-3-5-23-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 342.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 714434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).