5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C25H35N3O4S — CID 88928550

IUPAC5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(=NOCC#N)CC2)CC1
InChIInChI=1S/C25H35N3O4S/c1-16-5-7-17(8-6-16)23(29)28(19-11-9-18(10-12-19)27-32-14-13-26)20-15-21(25(2,3)4)33-22(20)24(30)31/h15-17,19H,5-12,14H2,1-4H3,(H,30,31)/b27-18-
InChIKeyZVBDQQIUWZJKMC-IMRQLAEWSA-N
MW473.64 g/mol
LogP5.74
Rot. Bonds6

About 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 88928550) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID88928550
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(=NOCC#N)CC2)CC1
InChIInChI=1S/C25H35N3O4S/c1-16-5-7-17(8-6-16)23(29)28(19-11-9-18(10-12-19)27-32-14-13-26)20-15-21(25(2,3)4)33-22(20)24(30)31/h15-17,19H,5-12,14H2,1-4H3,(H,30,31)/b27-18-
InChIKeyZVBDQQIUWZJKMC-IMRQLAEWSA-N
XLogP5.74
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 88928550) is 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(=NOCC#N)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ZVBDQQIUWZJKMC-IMRQLAEWSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-16-5-7-17(8-6-16)23(29)28(19-11-9-18(10-12-19)27-32-14-13-26)20-15-21(25(2,3)4)33-22(20)24(30)31/h15-17,19H,5-12,14H2,1-4H3,(H,30,31)/b27-18-.
What are the key properties of 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 473.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[4-(cyanomethoxyimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 88928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).