5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid

C20H30NO3PS — CID 59481832

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(P(C)(=O)N(C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C20H30NO3PS/c1-14-7-9-15(10-8-14)25(6,24)21(5)17-13-16(11-12-20(2,3)4)26-18(17)19(22)23/h13-15H,7-10H2,1-6H3,(H,22,23)
InChIKeyRHMRPIMFVZOPGN-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.77
Rot. Bonds4

About 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid (PubChem CID 59481832) has the molecular formula C20H30NO3PS and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid
PubChem CID59481832
Molecular FormulaC20H30NO3PS
Molecular Weight395.51 g/mol
Exact Mass395.17
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(P(C)(=O)N(C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C20H30NO3PS/c1-14-7-9-15(10-8-14)25(6,24)21(5)17-13-16(11-12-20(2,3)4)26-18(17)19(22)23/h13-15H,7-10H2,1-6H3,(H,22,23)
InChIKeyRHMRPIMFVZOPGN-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid (CID 59481832) is 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid is CC1CCC(P(C)(=O)N(C)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid?
The InChIKey is RHMRPIMFVZOPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO3PS/c1-14-7-9-15(10-8-14)25(6,24)21(5)17-13-16(11-12-20(2,3)4)26-18(17)19(22)23/h13-15H,7-10H2,1-6H3,(H,22,23).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid?
5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid has a molecular weight of 395.51 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[methyl-[methyl-(4-methylcyclohexyl)phosphoryl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59481832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).