methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate

C17H15N3O4S2 — CID 31713019

IUPACmethyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc3c(nc4sccn43)s2)oc1C
InChIInChI=1S/C17H15N3O4S2/c1-9-11(16(22)23-3)6-10(24-9)8-19(2)15(21)13-7-12-14(26-13)18-17-20(12)4-5-25-17/h4-7H,8H2,1-3H3
InChIKeyXILCLPCJYSVQKB-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.57
Rot. Bonds4

About methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 31713019) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID31713019
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Namemethyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc3c(nc4sccn43)s2)oc1C
InChIInChI=1S/C17H15N3O4S2/c1-9-11(16(22)23-3)6-10(24-9)8-19(2)15(21)13-7-12-14(26-13)18-17-20(12)4-5-25-17/h4-7H,8H2,1-3H3
InChIKeyXILCLPCJYSVQKB-UHFFFAOYSA-N
XLogP3.57
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 31713019) is methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2cc3c(nc4sccn43)s2)oc1C.
What is the InChIKey of methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XILCLPCJYSVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-9-11(16(22)23-3)6-10(24-9)8-19(2)15(21)13-7-12-14(26-13)18-17-20(12)4-5-25-17/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 31713019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).