4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide

C19H20N4O2S — CID 45352469

IUPAC4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H20N4O2S/c24-18-14-7-2-1-6-13(14)17(21-22-18)19(25)20-12-15(16-8-5-11-26-16)23-9-3-4-10-23/h1-2,5-8,11,15H,3-4,9-10,12H2,(H,20,25)(H,22,24)
InChIKeyWSZNCHGAKKZNKA-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.55
Rot. Bonds5

About 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide

4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide (PubChem CID 45352469) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide
PubChem CID45352469
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H20N4O2S/c24-18-14-7-2-1-6-13(14)17(21-22-18)19(25)20-12-15(16-8-5-11-26-16)23-9-3-4-10-23/h1-2,5-8,11,15H,3-4,9-10,12H2,(H,20,25)(H,22,24)
InChIKeyWSZNCHGAKKZNKA-UHFFFAOYSA-N
XLogP2.55
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 4869738
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
3-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pyrazine-2-carboxamide
CID 42940363
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071
2-cyclopropyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)quinoline-4-carboxamide
CID 134014842
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
2-amino-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;dihydrochloride
CID 119946170
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide (CID 45352469) is 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide is O=C(NCC(c1cccs1)N1CCCC1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide?
The InChIKey is WSZNCHGAKKZNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-18-14-7-2-1-6-13(14)17(21-22-18)19(25)20-12-15(16-8-5-11-26-16)23-9-3-4-10-23/h1-2,5-8,11,15H,3-4,9-10,12H2,(H,20,25)(H,22,24).
What are the key properties of 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide?
4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 45352469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).