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

C16H19N3O4S — CID 177323649

IUPACethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3cnccc3C2)c(C)[nH]1
InChIInChI=1S/C16H19N3O4S/c1-3-23-16(20)14-8-15(11(2)18-14)24(21,22)19-7-5-12-9-17-6-4-13(12)10-19/h4,6,8-9,18H,3,5,7,10H2,1-2H3
InChIKeyXHORLZODDBZFNU-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.64
Rot. Bonds4

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

ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 177323649) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID177323649
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCc3cnccc3C2)c(C)[nH]1
InChIInChI=1S/C16H19N3O4S/c1-3-23-16(20)14-8-15(11(2)18-14)24(21,22)19-7-5-12-9-17-6-4-13(12)10-19/h4,6,8-9,18H,3,5,7,10H2,1-2H3
InChIKeyXHORLZODDBZFNU-UHFFFAOYSA-N
XLogP1.64
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate (CID 177323649) is ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCc3cnccc3C2)c(C)[nH]1.
What is the InChIKey of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is XHORLZODDBZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-23-16(20)14-8-15(11(2)18-14)24(21,22)19-7-5-12-9-17-6-4-13(12)10-19/h4,6,8-9,18H,3,5,7,10H2,1-2H3.
What are the key properties of ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 177323649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).