(2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide

C21H23N3O4S — CID 97416221

IUPAC(2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1ccc(-c2nn([C@@H](C)C(=O)N(C)Cc3cccs3)c(=O)cc2OC)cc1
InChIInChI=1S/C21H23N3O4S/c1-14(21(26)23(2)13-17-6-5-11-29-17)24-19(25)12-18(28-4)20(22-24)15-7-9-16(27-3)10-8-15/h5-12,14H,13H2,1-4H3/t14-/m0/s1
InChIKeyLMXPNEILIFYVCS-AWEZNQCLSA-N
MW413.50 g/mol
LogP3.21
Rot. Bonds7

About (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 97416221) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID97416221
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1ccc(-c2nn([C@@H](C)C(=O)N(C)Cc3cccs3)c(=O)cc2OC)cc1
InChIInChI=1S/C21H23N3O4S/c1-14(21(26)23(2)13-17-6-5-11-29-17)24-19(25)12-18(28-4)20(22-24)15-7-9-16(27-3)10-8-15/h5-12,14H,13H2,1-4H3/t14-/m0/s1
InChIKeyLMXPNEILIFYVCS-AWEZNQCLSA-N
XLogP3.21
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 97416197
2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)propanamide
CID 71830722
(2S)-N-[(2-fluorophenyl)methyl]-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]propanamide
CID 97416223
4-methoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 7997601
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78791495
2-(2,5-dimethoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78806385
2-amino-3-methoxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 81081754
3-(2,5-dimethoxyphenyl)-N-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 38560790
methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
CID 115188071
2-hydroxy-4-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 38560370
3-(3,4-dimethoxyphenyl)-N-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 18114147
N-ethyl-2-(6-methoxynaphthalen-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 45351967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide (CID 97416221) is (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide is COc1ccc(-c2nn([C@@H](C)C(=O)N(C)Cc3cccs3)c(=O)cc2OC)cc1.
What is the InChIKey of (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is LMXPNEILIFYVCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(21(26)23(2)13-17-6-5-11-29-17)24-19(25)12-18(28-4)20(22-24)15-7-9-16(27-3)10-8-15/h5-12,14H,13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-methoxy-3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 97416221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).