3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C21H24ClO4PS — CID 59481678

IUPAC3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Cc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C21H24ClO4PS/c1-6-26-27(25,18-8-7-16(22)11-14(18)2)13-15-12-17(9-10-21(3,4)5)28-19(15)20(23)24/h7-8,11-12H,6,13H2,1-5H3,(H,23,24)
InChIKeyWTDWMSWQDAIKPJ-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.95
Rot. Bonds6

About 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 59481678) has the molecular formula C21H24ClO4PS and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID59481678
Molecular FormulaC21H24ClO4PS
Molecular Weight438.91 g/mol
Exact Mass438.08
IUPAC Name3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCCOP(=O)(Cc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1C
InChIInChI=1S/C21H24ClO4PS/c1-6-26-27(25,18-8-7-16(22)11-14(18)2)13-15-12-17(9-10-21(3,4)5)28-19(15)20(23)24/h7-8,11-12H,6,13H2,1-5H3,(H,23,24)
InChIKeyWTDWMSWQDAIKPJ-UHFFFAOYSA-N
XLogP5.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481626
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 59481683
5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid
CID 144601558
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(4-chlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[[(2,4-dichlorophenyl)-ethoxyphosphoryl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[methoxy-(4-methylphenyl)phosphoryl]-methylamino]thiophene-2-carboxylic acid
CID 162204604
3-[[(4-chloro-2-methylphenyl)-methoxyphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481878
5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67035914
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481672
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium
CID 123544599
3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid
CID 58390671
3-[(4-chloro-2-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;3-[(2,4-dichlorobenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-fluorobenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(3-fluoro-4-methylbenzoyl)-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 161046185
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate
CID 88963241

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 59481678) is 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CCOP(=O)(Cc1cc(C#CC(C)(C)C)sc1C(=O)O)c1ccc(Cl)cc1C.
What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is WTDWMSWQDAIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClO4PS/c1-6-26-27(25,18-8-7-16(22)11-14(18)2)13-15-12-17(9-10-21(3,4)5)28-19(15)20(23)24/h7-8,11-12H,6,13H2,1-5H3,(H,23,24).
What are the key properties of 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 438.91 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).