[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C20H18N4O4S — CID 7167908

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2sccc2C#N)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S/c1-2-3-9-24-19(26)15-7-5-4-6-14(15)17(23-24)20(27)28-12-16(25)22-18-13(11-21)8-10-29-18/h4-8,10H,2-3,9,12H2,1H3,(H,22,25)
InChIKeyYKQAHABJDWJPOU-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.93
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 7167908) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID7167908
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2sccc2C#N)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S/c1-2-3-9-24-19(26)15-7-5-4-6-14(15)17(23-24)20(27)28-12-16(25)22-18-13(11-21)8-10-29-18/h4-8,10H,2-3,9,12H2,1H3,(H,22,25)
InChIKeyYKQAHABJDWJPOU-UHFFFAOYSA-N
XLogP2.93
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325206
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167915
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 7167908) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCC(=O)Nc2sccc2C#N)c2ccccc2c1=O.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is YKQAHABJDWJPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-3-9-24-19(26)15-7-5-4-6-14(15)17(23-24)20(27)28-12-16(25)22-18-13(11-21)8-10-29-18/h4-8,10H,2-3,9,12H2,1H3,(H,22,25).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7167908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).