3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide

C17H17N3O3S — CID 18195079

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
SMILESCN(Cc1cccs1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O3S/c1-19(11-12-5-4-10-24-12)15(21)8-9-20-17(23)14-7-3-2-6-13(14)16(22)18-20/h2-7,10H,8-9,11H2,1H3,(H,18,22)
InChIKeyHHCQBPKTIYMKET-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.80
Rot. Bonds5

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 18195079) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID18195079
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
SMILESCN(Cc1cccs1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H17N3O3S/c1-19(11-12-5-4-10-24-12)15(21)8-9-20-17(23)14-7-3-2-6-13(14)16(22)18-20/h2-7,10H,8-9,11H2,1H3,(H,18,22)
InChIKeyHHCQBPKTIYMKET-UHFFFAOYSA-N
XLogP1.80
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
CID 55379554
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
3-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 115139118
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyphenyl)-N-methylpropanamide
CID 55887496
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442716
4-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 79201475
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide (CID 18195079) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide is CN(Cc1cccs1)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is HHCQBPKTIYMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-19(11-12-5-4-10-24-12)15(21)8-9-20-17(23)14-7-3-2-6-13(14)16(22)18-20/h2-7,10H,8-9,11H2,1H3,(H,18,22).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 343.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 18195079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).