4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C19H23N3O3S — CID 2035962

IUPAC4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCOCCNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3
InChIInChI=1S/C19H23N3O3S/c1-24-11-9-20-19-21-17-16(14-7-3-2-4-8-15(14)26-17)18(23)22(19)12-13-6-5-10-25-13/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,20,21)
InChIKeyOIZWTEFXWRKBLB-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.43
Rot. Bonds6

About 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 2035962) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID2035962
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCOCCNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3
InChIInChI=1S/C19H23N3O3S/c1-24-11-9-20-19-21-17-16(14-7-3-2-4-8-15(14)26-17)18(23)22(19)12-13-6-5-10-25-13/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,20,21)
InChIKeyOIZWTEFXWRKBLB-UHFFFAOYSA-N
XLogP3.43
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 2035962) is 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is COCCNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3.
What is the InChIKey of 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is OIZWTEFXWRKBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-24-11-9-20-19-21-17-16(14-7-3-2-4-8-15(14)26-17)18(23)22(19)12-13-6-5-10-25-13/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,20,21).
What are the key properties of 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 373.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-5-(2-methoxyethylamino)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2035962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).