sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate

C25H23N6NaO3S — CID 20615744

IUPACsodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESO=C([O-])C1CCc2cc(OCNc3cccc(-n4[nH]nnc4=S)c3)ccc2N1Cc1ccccc1.[Na+]
InChIInChI=1S/C25H24N6O3S.Na/c32-24(33)23-11-9-18-13-21(10-12-22(18)30(23)15-17-5-2-1-3-6-17)34-16-26-19-7-4-8-20(14-19)31-25(35)27-28-29-31;/h1-8,10,12-14,23,26H,9,11,15-16H2,(H,32,33)(H,27,29,35);/q;+1/p-1
InChIKeyGSINSCBEMSASEM-UHFFFAOYSA-M
MW510.56 g/mol
LogP-0.15
Rot. Bonds8

About sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate

sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 20615744) has the molecular formula C25H23N6NaO3S and a molecular weight of 510.56 g/mol. Its IUPAC name is sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Namesodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID20615744
Molecular FormulaC25H23N6NaO3S
Molecular Weight510.56 g/mol
Exact Mass510.15
IUPAC Namesodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESO=C([O-])C1CCc2cc(OCNc3cccc(-n4[nH]nnc4=S)c3)ccc2N1Cc1ccccc1.[Na+]
InChIInChI=1S/C25H24N6O3S.Na/c32-24(33)23-11-9-18-13-21(10-12-22(18)30(23)15-17-5-2-1-3-6-17)34-16-26-19-7-4-8-20(14-19)31-25(35)27-28-29-31;/h1-8,10,12-14,23,26H,9,11,15-16H2,(H,32,33)(H,27,29,35);/q;+1/p-1
InChIKeyGSINSCBEMSASEM-UHFFFAOYSA-M
XLogP-0.15
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate (CID 20615744) is sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate is O=C([O-])C1CCc2cc(OCNc3cccc(-n4[nH]nnc4=S)c3)ccc2N1Cc1ccccc1.[Na+].
What is the InChIKey of sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is GSINSCBEMSASEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N6O3S.Na/c32-24(33)23-11-9-18-13-21(10-12-22(18)30(23)15-17-5-2-1-3-6-17)34-16-26-19-7-4-8-20(14-19)31-25(35)27-28-29-31;/h1-8,10,12-14,23,26H,9,11,15-16H2,(H,32,33)(H,27,29,35);/q;+1/p-1.
What are the key properties of sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate?
sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 510.56 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 20615744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).