ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate

C16H20N4O3S — CID 177323450

IUPACethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)N2CCc3cnncc3C2)c(C)n1C
InChIInChI=1S/C16H20N4O3S/c1-4-23-16(21)14-7-15(11(2)19(14)3)24(22)20-6-5-12-8-17-18-9-13(12)10-20/h7-9H,4-6,10H2,1-3H3
InChIKeyNGKZAJAHCQPGOT-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.38
Rot. Bonds4

About ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323450) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323450
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)N2CCc3cnncc3C2)c(C)n1C
InChIInChI=1S/C16H20N4O3S/c1-4-23-16(21)14-7-15(11(2)19(14)3)24(22)20-6-5-12-8-17-18-9-13(12)10-20/h7-9H,4-6,10H2,1-3H3
InChIKeyNGKZAJAHCQPGOT-UHFFFAOYSA-N
XLogP1.38
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate (CID 177323450) is ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)N2CCc3cnncc3C2)c(C)n1C.
What is the InChIKey of ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is NGKZAJAHCQPGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-23-16(21)14-7-15(11(2)19(14)3)24(22)20-6-5-12-8-17-18-9-13(12)10-20/h7-9H,4-6,10H2,1-3H3.
What are the key properties of ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfinyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).