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

C20H22ClO3PS — CID 59481626

IUPAC3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCc1cc(Cl)ccc1P(C)(=O)Cc1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C20H22ClO3PS/c1-13-10-15(21)6-7-17(13)25(5,24)12-14-11-16(8-9-20(2,3)4)26-18(14)19(22)23/h6-7,10-11H,12H2,1-5H3,(H,22,23)
InChIKeyNXVZBWIOTRSDPP-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.62
Rot. Bonds4

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

3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 59481626) has the molecular formula C20H22ClO3PS and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID59481626
Molecular FormulaC20H22ClO3PS
Molecular Weight408.89 g/mol
Exact Mass408.07
IUPAC Name3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCc1cc(Cl)ccc1P(C)(=O)Cc1cc(C#CC(C)(C)C)sc1C(=O)O
InChIInChI=1S/C20H22ClO3PS/c1-13-10-15(21)6-7-17(13)25(5,24)12-14-11-16(8-9-20(2,3)4)26-18(14)19(22)23/h6-7,10-11H,12H2,1-5H3,(H,22,23)
InChIKeyNXVZBWIOTRSDPP-UHFFFAOYSA-N
XLogP5.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[(4-chloro-2-methylphenyl)-ethoxyphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 59481678
5-[3-(dimethylamino)-3-methylbut-1-ynyl]-3-ethylthiophene-2-carboxylic acid
CID 144601558
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methylidene-(2-oxopropyl)azanium
CID 123544599
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-chlorophenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;3-[[(2,4-dimethylphenyl)-methylphosphoryl]methyl]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid;5-(4-furo[3,2-b]pyridin-2-ylphenyl)-3-[[methyl-(4-methylphenyl)phosphoryl]methyl]thiophene-2-carboxylic acid
CID 161411989
3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid
CID 58390671
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-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
3-[(2,4-dichlorobenzoyl)-(2-methyl-3-oxo-2-azaspiro[4.5]decan-8-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 53234274
3-[[(2,4-dimethylphenyl)-ethoxyphosphoryl]methyl]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 59481683

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 59481626) is 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is Cc1cc(Cl)ccc1P(C)(=O)Cc1cc(C#CC(C)(C)C)sc1C(=O)O.
What is the InChIKey of 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is NXVZBWIOTRSDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClO3PS/c1-13-10-15(21)6-7-17(13)25(5,24)12-14-11-16(8-9-20(2,3)4)26-18(14)19(22)23/h6-7,10-11H,12H2,1-5H3,(H,22,23).
What are the key properties of 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 408.89 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-2-methylphenyl)-methylphosphoryl]methyl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).