4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C16H16N2O3S2 — CID 659463

IUPAC4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1
InChIInChI=1S/C16H16N2O3S2/c1-16(2)6-10-11(8-21-16)23-13-12(10)14(19)18(15(22)17-13)7-9-4-3-5-20-9/h3-5H,6-8H2,1-2H3,(H,17,22)
InChIKeyLZPBQQIJFBFTPN-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.61
Rot. Bonds2

About 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 659463) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID659463
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1
InChIInChI=1S/C16H16N2O3S2/c1-16(2)6-10-11(8-21-16)23-13-12(10)14(19)18(15(22)17-13)7-9-4-3-5-20-9/h3-5H,6-8H2,1-2H3,(H,17,22)
InChIKeyLZPBQQIJFBFTPN-UHFFFAOYSA-N
XLogP3.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 659463) is 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1.
What is the InChIKey of 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is LZPBQQIJFBFTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-16(2)6-10-11(8-21-16)23-13-12(10)14(19)18(15(22)17-13)7-9-4-3-5-20-9/h3-5H,6-8H2,1-2H3,(H,17,22).
What are the key properties of 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 348.45 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 659463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).