ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

C17H21N3O4S — CID 177323453

IUPACethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3cnccc3C2)c(C)n1C
InChIInChI=1S/C17H21N3O4S/c1-4-24-17(21)15-9-16(12(2)19(15)3)25(22,23)20-8-6-13-10-18-7-5-14(13)11-20/h5,7,9-10H,4,6,8,11H2,1-3H3
InChIKeyDPAGOHSIXGFSBG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.65
Rot. Bonds4

About ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323453) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323453
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3cnccc3C2)c(C)n1C
InChIInChI=1S/C17H21N3O4S/c1-4-24-17(21)15-9-16(12(2)19(15)3)25(22,23)20-8-6-13-10-18-7-5-14(13)11-20/h5,7,9-10H,4,6,8,11H2,1-3H3
InChIKeyDPAGOHSIXGFSBG-UHFFFAOYSA-N
XLogP1.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (CID 177323453) is ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCc3cnccc3C2)c(C)n1C.
What is the InChIKey of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is DPAGOHSIXGFSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-4-24-17(21)15-9-16(12(2)19(15)3)25(22,23)20-8-6-13-10-18-7-5-14(13)11-20/h5,7,9-10H,4,6,8,11H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).