methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C21H23N3O4S — CID 55645804

IUPACmethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCn1nc(C(=O)Nc2scc(CC(C)C)c2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4S/c1-5-24-20(26)15-9-7-6-8-14(15)17(23-24)18(25)22-19-16(21(27)28-4)13(11-29-19)10-12(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,22,25)
InChIKeyYVMHQUJXPUSFTI-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate

methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 55645804) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID55645804
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCn1nc(C(=O)Nc2scc(CC(C)C)c2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4S/c1-5-24-20(26)15-9-7-6-8-14(15)17(23-24)18(25)22-19-16(21(27)28-4)13(11-29-19)10-12(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,22,25)
InChIKeyYVMHQUJXPUSFTI-UHFFFAOYSA-N
XLogP3.72
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 17442618
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate
CID 51077827
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4791044
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
ethyl 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 759977
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 55645804) is methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCn1nc(C(=O)Nc2scc(CC(C)C)c2C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is YVMHQUJXPUSFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-24-20(26)15-9-7-6-8-14(15)17(23-24)18(25)22-19-16(21(27)28-4)13(11-29-19)10-12(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 55645804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).