[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate

C19H18N4O5S — CID 18271584

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C(=O)NCc1cccs1
InChIInChI=1S/C19H18N4O5S/c1-11(18(26)21-9-12-5-4-8-29-12)28-15(24)10-23-19(27)14-7-3-2-6-13(14)16(22-23)17(20)25/h2-8,11H,9-10H2,1H3,(H2,20,25)(H,21,26)
InChIKeyWGIVYRRAQXWTMT-UHFFFAOYSA-N
MW414.44 g/mol
LogP0.81
Rot. Bonds7

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate (PubChem CID 18271584) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
PubChem CID18271584
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
SMILESCC(OC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C(=O)NCc1cccs1
InChIInChI=1S/C19H18N4O5S/c1-11(18(26)21-9-12-5-4-8-29-12)28-15(24)10-23-19(27)14-7-3-2-6-13(14)16(22-23)17(20)25/h2-8,11H,9-10H2,1H3,(H2,20,25)(H,21,26)
InChIKeyWGIVYRRAQXWTMT-UHFFFAOYSA-N
XLogP0.81
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946825
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325206
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18100278
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55640899
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 51462314
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
N-methyl-4-oxo-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]phthalazine-1-carboxamide
CID 78840085
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 31651746
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 46618381

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate (CID 18271584) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate is CC(OC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
The InChIKey is WGIVYRRAQXWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-11(18(26)21-9-12-5-4-8-29-12)28-15(24)10-23-19(27)14-7-3-2-6-13(14)16(22-23)17(20)25/h2-8,11H,9-10H2,1H3,(H2,20,25)(H,21,26).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate has a molecular weight of 414.44 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 18271584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).