N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

C15H13N3O2S — CID 60972041

IUPACN-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C15H13N3O2S/c1-9-6-7-10(21-9)8-16-15(20)13-11-4-2-3-5-12(11)14(19)18-17-13/h2-7H,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyWEBSGZUIFQDNMP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.22
Rot. Bonds3

About N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 60972041) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID60972041
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C15H13N3O2S/c1-9-6-7-10(21-9)8-16-15(20)13-11-4-2-3-5-12(11)14(19)18-17-13/h2-7H,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyWEBSGZUIFQDNMP-UHFFFAOYSA-N
XLogP2.22
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-3-carboxylate
CID 124504957
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507
N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 102685137
N-[(5-methylthiophen-2-yl)methyl]-1H-indole-3-carboxamide
CID 47381407
N-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166185009
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55587037
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 35837981
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 4849396

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 60972041) is N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is Cc1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is WEBSGZUIFQDNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-6-7-10(21-9)8-16-15(20)13-11-4-2-3-5-12(11)14(19)18-17-13/h2-7H,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 60972041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).