methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate

C24H33NO4S2 — CID 143070295

IUPACmethylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate
SMILESCC1CCCCC1.COC(=O)c1cc(-c2ccccc2)sc1N(C=O)C(C)CS(C)=O
InChIInChI=1S/C17H19NO4S2.C7H14/c1-12(10-24(3)21)18(11-19)16-14(17(20)22-2)9-15(23-16)13-7-5-4-6-8-13;1-7-5-3-2-4-6-7/h4-9,11-12H,10H2,1-3H3;7H,2-6H2,1H3
InChIKeyBQCNYFIQAKMGAO-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.52
Rot. Bonds7

About methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate

methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 143070295) has the molecular formula C24H33NO4S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID143070295
Molecular FormulaC24H33NO4S2
Molecular Weight463.67 g/mol
Exact Mass463.19
IUPAC Namemethylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate
SMILESCC1CCCCC1.COC(=O)c1cc(-c2ccccc2)sc1N(C=O)C(C)CS(C)=O
InChIInChI=1S/C17H19NO4S2.C7H14/c1-12(10-24(3)21)18(11-19)16-14(17(20)22-2)9-15(23-16)13-7-5-4-6-8-13;1-7-5-3-2-4-6-7/h4-9,11-12H,10H2,1-3H3;7H,2-6H2,1H3
InChIKeyBQCNYFIQAKMGAO-UHFFFAOYSA-N
XLogP5.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.52
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 5-(4-fluorophenyl)-2-[formyl(oxan-4-yl)amino]thiophene-3-carboxylate
CID 143070345
ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate
CID 58869714
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759
ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate
CID 143070301
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
CID 58869730
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate (CID 143070295) is methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate is CC1CCCCC1.COC(=O)c1cc(-c2ccccc2)sc1N(C=O)C(C)CS(C)=O.
What is the InChIKey of methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is BQCNYFIQAKMGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2.C7H14/c1-12(10-24(3)21)18(11-19)16-14(17(20)22-2)9-15(23-16)13-7-5-4-6-8-13;1-7-5-3-2-4-6-7/h4-9,11-12H,10H2,1-3H3;7H,2-6H2,1H3.
What are the key properties of methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate?
methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 463.67 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;methyl 2-[formyl(1-methylsulfinylpropan-2-yl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 143070295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).