ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate

C26H25N3O6S — CID 10673201

IUPACethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N3O6S/c1-5-33-25(30)24-18(13-36-26-27-8-9-29(26)2)28-17-12-21(32-4)20(31-3)11-16(17)23(24)15-6-7-19-22(10-15)35-14-34-19/h6-12H,5,13-14H2,1-4H3
InChIKeyLIVQYLNJTFTQJH-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.85
Rot. Bonds8

About ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 10673201) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID10673201
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N3O6S/c1-5-33-25(30)24-18(13-36-26-27-8-9-29(26)2)28-17-12-21(32-4)20(31-3)11-16(17)23(24)15-6-7-19-22(10-15)35-14-34-19/h6-12H,5,13-14H2,1-4H3
InChIKeyLIVQYLNJTFTQJH-UHFFFAOYSA-N
XLogP4.85
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 10673201) is ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CSc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is LIVQYLNJTFTQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-5-33-25(30)24-18(13-36-26-27-8-9-29(26)2)28-17-12-21(32-4)20(31-3)11-16(17)23(24)15-6-7-19-22(10-15)35-14-34-19/h6-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 10673201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).