ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C22H23N3O4S — CID 112763429

IUPACethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)sc(C)c1CC
InChIInChI=1S/C22H23N3O4S/c1-4-16-14(3)30-21(19(16)22(28)29-5-2)23-20(27)17-11-12-18(26)25(24-17)13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3,(H,23,27)
InChIKeyLWFIGNVBDMRZPN-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 112763429) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID112763429
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)sc(C)c1CC
InChIInChI=1S/C22H23N3O4S/c1-4-16-14(3)30-21(19(16)22(28)29-5-2)23-20(27)17-11-12-18(26)25(24-17)13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3,(H,23,27)
InChIKeyLWFIGNVBDMRZPN-UHFFFAOYSA-N
XLogP3.65
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55515823
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
1-benzyl-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-6-oxopyridazine-3-carboxamide
CID 51923701
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
1-benzyl-N-(2-ethyl-6-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 4815678
(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364680
N-(2-amino-2-methylpropyl)-1-benzyl-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119630257
propyl 4-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]benzoate
CID 24677548
1-benzyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 32821068
1-benzyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 32821069
ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55335290
1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 42907397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 112763429) is ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is LWFIGNVBDMRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-16-14(3)30-21(19(16)22(28)29-5-2)23-20(27)17-11-12-18(26)25(24-17)13-15-9-7-6-8-10-15/h6-12H,4-5,13H2,1-3H3,(H,23,27).
What are the key properties of ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 112763429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).