ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate

C20H22N4O4S — CID 10501922

IUPACethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
SMILES[H]/N=c1\c(C#N)c(C)c(C(=O)OCC)nn1-c1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C20H22N4O4S/c1-4-27-19(25)15-12-8-6-7-9-14(12)29-18(15)24-17(22)13(10-21)11(3)16(23-24)20(26)28-5-2/h22H,4-9H2,1-3H3/b22-17+
InChIKeyMRYVGDYRGUVDEA-OQKWZONESA-N
MW414.49 g/mol
LogP2.83
Rot. Bonds5

About ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate

ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate (PubChem CID 10501922) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
PubChem CID10501922
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
SMILES[H]/N=c1\c(C#N)c(C)c(C(=O)OCC)nn1-c1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C20H22N4O4S/c1-4-27-19(25)15-12-8-6-7-9-14(12)29-18(15)24-17(22)13(10-21)11(3)16(23-24)20(26)28-5-2/h22H,4-9H2,1-3H3/b22-17+
InChIKeyMRYVGDYRGUVDEA-OQKWZONESA-N
XLogP2.83
TPSA118.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate (CID 10501922) is ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate is [H]/N=c1\c(C#N)c(C)c(C(=O)OCC)nn1-c1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
The InChIKey is MRYVGDYRGUVDEA-OQKWZONESA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-27-19(25)15-12-8-6-7-9-14(12)29-18(15)24-17(22)13(10-21)11(3)16(23-24)20(26)28-5-2/h22H,4-9H2,1-3H3/b22-17+.
What are the key properties of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate is sourced from PubChem (CID 10501922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).