methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate

C25H32FNO4S — CID 143070345

IUPACmethylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate
SMILESCC1CCCCC1.COC(=O)c1cc(-c2ccc(F)cc2)sc1N(C=O)C1CCOCC1
InChIInChI=1S/C18H18FNO4S.C7H14/c1-23-18(22)15-10-16(12-2-4-13(19)5-3-12)25-17(15)20(11-21)14-6-8-24-9-7-14;1-7-5-3-2-4-6-7/h2-5,10-11,14H,6-9H2,1H3;7H,2-6H2,1H3
InChIKeyPDHKSRXWNYOOGQ-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.07
Rot. Bonds5

About methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate

methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate (PubChem CID 143070345) has the molecular formula C25H32FNO4S and a molecular weight of 461.60 g/mol. Its IUPAC name is methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate
PubChem CID143070345
Molecular FormulaC25H32FNO4S
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Namemethylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate
SMILESCC1CCCCC1.COC(=O)c1cc(-c2ccc(F)cc2)sc1N(C=O)C1CCOCC1
InChIInChI=1S/C18H18FNO4S.C7H14/c1-23-18(22)15-10-16(12-2-4-13(19)5-3-12)25-17(15)20(11-21)14-6-8-24-9-7-14;1-7-5-3-2-4-6-7/h2-5,10-11,14H,6-9H2,1H3;7H,2-6H2,1H3
InChIKeyPDHKSRXWNYOOGQ-UHFFFAOYSA-N
XLogP6.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate
CID 143070295
methyl 2-[[(1R,2S,4R)-2-acetyloxy-4-methylcyclohexanecarbonyl]amino]-5-(4-fluorophenyl)thiophene-3-carboxylate
CID 58869784
ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
CID 144519115
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 91084720
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
methyl 2-[(5-fluoro-2-methylphenyl)methyl-(oxan-4-yl)amino]acetate
CID 91660048
methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
CID 141413028
carbamoyl 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxylate
CID 91393308

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate?
The IUPAC name of methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate (CID 143070345) is methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate is CC1CCCCC1.COC(=O)c1cc(-c2ccc(F)cc2)sc1N(C=O)C1CCOCC1.
What is the InChIKey of methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate?
The InChIKey is PDHKSRXWNYOOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S.C7H14/c1-23-18(22)15-10-16(12-2-4-13(19)5-3-12)25-17(15)20(11-21)14-6-8-24-9-7-14;1-7-5-3-2-4-6-7/h2-5,10-11,14H,6-9H2,1H3;7H,2-6H2,1H3.
What are the key properties of methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate?
methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;methyl 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 143070345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).