dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate

C20H16O5S — CID 134313607

IUPACdimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
SMILESC#CC(O)C#CCC(CC#CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H16O5S/c1-4-16(21)10-8-14-20(18(22)24-2,19(23)25-3)13-7-5-6-11-17-12-9-15-26-17/h1,9,12,15-16,21H,13-14H2,2-3H3
InChIKeyKKKMGNZXJULHRC-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.21
Rot. Bonds4

About dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate

dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate (PubChem CID 134313607) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
PubChem CID134313607
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Namedimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
SMILESC#CC(O)C#CCC(CC#CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H16O5S/c1-4-16(21)10-8-14-20(18(22)24-2,19(23)25-3)13-7-5-6-11-17-12-9-15-26-17/h1,9,12,15-16,21H,13-14H2,2-3H3
InChIKeyKKKMGNZXJULHRC-UHFFFAOYSA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Methoxy-3-thiophen-2-ylprop-2-ynyl)-3-methylpentane-2,4-dione
CID 101965392
Methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
CID 134309956
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309974
Dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate
CID 134313569
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-3-ylprop-2-ynyl)propanedioate
CID 134313580
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 134313584
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-3-ylpenta-2,4-diynyl)propanedioate
CID 134313612
Dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 141473648
Ethyl 3-hydroxy-7-(thiophen-2-YL)hept-4-EN-6-ynoate
CID 71382180
Dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 102452859
Methyl 2-[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778084
Methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778090

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
The IUPAC name of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate (CID 134313607) is dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate is C#CC(O)C#CCC(CC#CC#Cc1cccs1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
The InChIKey is KKKMGNZXJULHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S/c1-4-16(21)10-8-14-20(18(22)24-2,19(23)25-3)13-7-5-6-11-17-12-9-15-26-17/h1,9,12,15-16,21H,13-14H2,2-3H3.
What are the key properties of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate has a molecular weight of 368.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate is sourced from PubChem (CID 134313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).