dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate

C19H21N5O5S — CID 4724920

IUPACdimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCSc3nnnn3C)o2)c1
InChIInChI=1S/C19H21N5O5S/c1-24-19(21-22-23-24)30-7-6-20-11-15-4-5-16(29-15)12-8-13(17(25)27-2)10-14(9-12)18(26)28-3/h4-5,8-10,20H,6-7,11H2,1-3H3
InChIKeyXZFWLXHWUAKRIT-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.93
Rot. Bonds9

About dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 4724920) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
PubChem CID4724920
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Namedimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCSc3nnnn3C)o2)c1
InChIInChI=1S/C19H21N5O5S/c1-24-19(21-22-23-24)30-7-6-20-11-15-4-5-16(29-15)12-8-13(17(25)27-2)10-14(9-12)18(26)28-3/h4-5,8-10,20H,6-7,11H2,1-3H3
InChIKeyXZFWLXHWUAKRIT-UHFFFAOYSA-N
XLogP1.93
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 4724920) is dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCSc3nnnn3C)o2)c1.
What is the InChIKey of dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is XZFWLXHWUAKRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-24-19(21-22-23-24)30-7-6-20-11-15-4-5-16(29-15)12-8-13(17(25)27-2)10-14(9-12)18(26)28-3/h4-5,8-10,20H,6-7,11H2,1-3H3.
What are the key properties of dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4724920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).