5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine

C17H22N3O4S- — CID 177323364

IUPAC5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine
SMILESCCOC(=O)c1cc(S(=O)[O-])c(C)n1C.c1cc2c(cn1)CCNC2
InChIInChI=1S/C9H13NO4S.C8H10N2/c1-4-14-9(11)7-5-8(15(12)13)6(2)10(7)3;1-3-9-6-8-2-4-10-5-7(1)8/h5H,4H2,1-3H3,(H,12,13);1,3,6,10H,2,4-5H2/p-1
InChIKeyKIIRPOPBWVRVCA-UHFFFAOYSA-M
MW364.45 g/mol
LogP1.48
Rot. Bonds3

About 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine

5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine (PubChem CID 177323364) has the molecular formula C17H22N3O4S- and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine.

Molecular Properties

Compound Name5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine
PubChem CID177323364
Molecular FormulaC17H22N3O4S-
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Name5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine
SMILESCCOC(=O)c1cc(S(=O)[O-])c(C)n1C.c1cc2c(cn1)CCNC2
InChIInChI=1S/C9H13NO4S.C8H10N2/c1-4-14-9(11)7-5-8(15(12)13)6(2)10(7)3;1-3-9-6-8-2-4-10-5-7(1)8/h5H,4H2,1-3H3,(H,12,13);1,3,6,10H,2,4-5H2/p-1
InChIKeyKIIRPOPBWVRVCA-UHFFFAOYSA-M
XLogP1.48
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine?
The IUPAC name of 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine (CID 177323364) is 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine.
What is the SMILES notation for 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine?
The canonical SMILES for 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine is CCOC(=O)c1cc(S(=O)[O-])c(C)n1C.c1cc2c(cn1)CCNC2.
What is the InChIKey of 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine?
The InChIKey is KIIRPOPBWVRVCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO4S.C8H10N2/c1-4-14-9(11)7-5-8(15(12)13)6(2)10(7)3;1-3-9-6-8-2-4-10-5-7(1)8/h5H,4H2,1-3H3,(H,12,13);1,3,6,10H,2,4-5H2/p-1.
What are the key properties of 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine?
5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine has a molecular weight of 364.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1,2-dimethylpyrrole-3-sulfinate;1,2,3,4-tetrahydro-2,6-naphthyridine is sourced from PubChem (CID 177323364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).