3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide

C26H27N3O3S — CID 155542744

IUPAC3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide
SMILESCOc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cccs1
InChIInChI=1S/C26H27N3O3S/c1-17(2)29-26(31)22-9-5-4-8-21(22)25(28-29)19-10-12-23(32-3)18(15-19)11-13-24(30)27-16-20-7-6-14-33-20/h4-7,10,12,14-15,17,21-22H,8-9,16H2,1-3H3,(H,27,30)/t21-,22+/m0/s1
InChIKeyVNKHPMYYXSARFF-FCHUYYIVSA-N
MW461.59 g/mol
LogP3.96
Rot. Bonds5

About 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide

3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide (PubChem CID 155542744) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide
PubChem CID155542744
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide
SMILESCOc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cccs1
InChIInChI=1S/C26H27N3O3S/c1-17(2)29-26(31)22-9-5-4-8-21(22)25(28-29)19-10-12-23(32-3)18(15-19)11-13-24(30)27-16-20-7-6-14-33-20/h4-7,10,12,14-15,17,21-22H,8-9,16H2,1-3H3,(H,27,30)/t21-,22+/m0/s1
InChIKeyVNKHPMYYXSARFF-FCHUYYIVSA-N
XLogP3.96
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile
CID 22337180
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 90613580
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 5308138
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
CID 54057514
5-amino-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 61093193
(4aS,8aR)-2-[1-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118193
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917
(3R,9bS)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002560
(3R,9bR)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002561
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153
1-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 38159170

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide?
The IUPAC name of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide (CID 155542744) is 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide.
What is the SMILES notation for 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide?
The canonical SMILES for 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide is COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cccs1.
What is the InChIKey of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide?
The InChIKey is VNKHPMYYXSARFF-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17(2)29-26(31)22-9-5-4-8-21(22)25(28-29)19-10-12-23(32-3)18(15-19)11-13-24(30)27-16-20-7-6-14-33-20/h4-7,10,12,14-15,17,21-22H,8-9,16H2,1-3H3,(H,27,30)/t21-,22+/m0/s1.
What are the key properties of 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide?
3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide has a molecular weight of 461.59 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,8aS)-4-oxo-3-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-ynamide is sourced from PubChem (CID 155542744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).