3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C20H14ClN5O3S — CID 154841526

IUPAC3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)Nc2ccc(-c3ccc(Cl)s3)cn2)c(=O)c2ccccc12
InChIInChI=1S/C20H14ClN5O3S/c21-15-7-6-14(30-15)11-5-8-16(23-9-11)24-17(27)10-26-20(29)13-4-2-1-3-12(13)18(25-26)19(22)28/h1-9H,10H2,(H2,22,28)(H,23,24,27)
InChIKeyNUSGOTMDXHBYST-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 154841526) has the molecular formula C20H14ClN5O3S and a molecular weight of 439.88 g/mol. Its IUPAC name is 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID154841526
Molecular FormulaC20H14ClN5O3S
Molecular Weight439.88 g/mol
Exact Mass439.05
IUPAC Name3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)Nc2ccc(-c3ccc(Cl)s3)cn2)c(=O)c2ccccc12
InChIInChI=1S/C20H14ClN5O3S/c21-15-7-6-14(30-15)11-5-8-16(23-9-11)24-17(27)10-26-20(29)13-4-2-1-3-12(13)18(25-26)19(22)28/h1-9H,10H2,(H2,22,28)(H,23,24,27)
InChIKeyNUSGOTMDXHBYST-UHFFFAOYSA-N
XLogP2.91
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
3-[2-(cycloheptylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 4963609
3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9403171
3-benzyl-4-oxo-N-(5-phenyl-2-pyridinyl)phthalazine-1-carboxamide
CID 55951930
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 18192278
3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9402638
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 154841526) is 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is NC(=O)c1nn(CC(=O)Nc2ccc(-c3ccc(Cl)s3)cn2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is NUSGOTMDXHBYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3S/c21-15-7-6-14(30-15)11-5-8-16(23-9-11)24-17(27)10-26-20(29)13-4-2-1-3-12(13)18(25-26)19(22)28/h1-9H,10H2,(H2,22,28)(H,23,24,27).
What are the key properties of 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 154841526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).