[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C16H17N3O6S — CID 3961803

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C16H17N3O6S/c1-19-15(21)12-5-3-2-4-11(12)14(18-19)16(22)25-8-13(20)17-10-6-7-26(23,24)9-10/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeyBOAXTODKKRSSTF-UHFFFAOYSA-N
MW379.39 g/mol
LogP-0.61
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 3961803) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID3961803
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C16H17N3O6S/c1-19-15(21)12-5-3-2-4-11(12)14(18-19)16(22)25-8-13(20)17-10-6-7-26(23,24)9-10/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeyBOAXTODKKRSSTF-UHFFFAOYSA-N
XLogP-0.61
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 3961803) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BOAXTODKKRSSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-19-15(21)12-5-3-2-4-11(12)14(18-19)16(22)25-8-13(20)17-10-6-7-26(23,24)9-10/h2-5,10H,6-9H2,1H3,(H,17,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 379.39 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 3961803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).