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

C16H15N3O3S — CID 32753667

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1cccs1
InChIInChI=1S/C16H15N3O3S/c20-14(17-10-11-4-3-9-23-11)7-8-19-16(22)13-6-2-1-5-12(13)15(21)18-19/h1-6,9H,7-8,10H2,(H,17,20)(H,18,21)
InChIKeyUCOUAZHGNBESDZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.46
Rot. Bonds5

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

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 32753667) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID32753667
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1cccs1
InChIInChI=1S/C16H15N3O3S/c20-14(17-10-11-4-3-9-23-11)7-8-19-16(22)13-6-2-1-5-12(13)15(21)18-19/h1-6,9H,7-8,10H2,(H,17,20)(H,18,21)
InChIKeyUCOUAZHGNBESDZ-UHFFFAOYSA-N
XLogP1.46
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 18195079
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 40669798
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241592
3-(4-oxoquinazolin-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 26835386
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 55889266
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55780563
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55380961

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 32753667) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1cccs1.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is UCOUAZHGNBESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-14(17-10-11-4-3-9-23-11)7-8-19-16(22)13-6-2-1-5-12(13)15(21)18-19/h1-6,9H,7-8,10H2,(H,17,20)(H,18,21).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 329.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 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-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 32753667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).