[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C18H15BrN2O4S — CID 2680401

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(Br)s2)c2ccccc2c1=O
InChIInChI=1S/C18H15BrN2O4S/c1-2-9-21-17(23)12-6-4-3-5-11(12)16(20-21)18(24)25-10-13(22)14-7-8-15(19)26-14/h3-8H,2,9-10H2,1H3
InChIKeyKIFHQJAWDUVXTE-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.67
Rot. Bonds6

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2680401) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2680401
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(Br)s2)c2ccccc2c1=O
InChIInChI=1S/C18H15BrN2O4S/c1-2-9-21-17(23)12-6-4-3-5-11(12)16(20-21)18(24)25-10-13(22)14-7-8-15(19)26-14/h3-8H,2,9-10H2,1H3
InChIKeyKIFHQJAWDUVXTE-UHFFFAOYSA-N
XLogP3.67
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496
[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502580
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502577
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3906073
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 2680401) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)c2ccc(Br)s2)c2ccccc2c1=O.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is KIFHQJAWDUVXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-2-9-21-17(23)12-6-4-3-5-11(12)16(20-21)18(24)25-10-13(22)14-7-8-15(19)26-14/h3-8H,2,9-10H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 435.30 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2680401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).