N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C18H18N4O2S — CID 167955554

IUPACN-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCCSCc1ccnc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H18N4O2S/c1-2-25-11-12-7-8-19-16(9-12)20-17(23)10-15-13-5-3-4-6-14(13)18(24)22-21-15/h3-9H,2,10-11H2,1H3,(H,22,24)(H,19,20,23)
InChIKeyQYMGJCNFMCTFCB-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.75
Rot. Bonds6

About N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 167955554) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID167955554
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCCSCc1ccnc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H18N4O2S/c1-2-25-11-12-7-8-19-16(9-12)20-17(23)10-15-13-5-3-4-6-14(13)18(24)22-21-15/h3-9H,2,10-11H2,1H3,(H,22,24)(H,19,20,23)
InChIKeyQYMGJCNFMCTFCB-UHFFFAOYSA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-3H-phthalazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)acetamide
CID 166198338
N-(2-ethylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8839355
N-(5-methyl-2-pyridinyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 18106765
2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 46423982
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
N-(3-methylsulfanylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4802653
N-naphthalen-1-yl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17403437
N-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 7901318
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17402682
2-(4-oxo-3H-phthalazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 171679450
N-(furan-3-ylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 171679416
N-[(2-chloropyrimidin-5-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 166429063

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 167955554) is N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is CCSCc1ccnc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is QYMGJCNFMCTFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-25-11-12-7-8-19-16(9-12)20-17(23)10-15-13-5-3-4-6-14(13)18(24)22-21-15/h3-9H,2,10-11H2,1H3,(H,22,24)(H,19,20,23).
What are the key properties of N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfanylmethyl)-2-pyridinyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 167955554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).