1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate

C28H40N2O3S — CID 143324720

IUPAC1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
SMILESCC1CCC(C)CC1.COC(=O)c1sc(C2=CCCCC2)cc1N(C=O)C1CCC(C#N)CC1
InChIInChI=1S/C20H24N2O3S.C8H16/c1-25-20(24)19-17(11-18(26-19)15-5-3-2-4-6-15)22(13-23)16-9-7-14(12-21)8-10-16;1-7-3-5-8(2)6-4-7/h5,11,13-14,16H,2-4,6-10H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyKRFQCSCTBROROW-UHFFFAOYSA-N
MW484.71 g/mol
LogP7.37
Rot. Bonds5

About 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate

1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate (PubChem CID 143324720) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
PubChem CID143324720
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Name1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
SMILESCC1CCC(C)CC1.COC(=O)c1sc(C2=CCCCC2)cc1N(C=O)C1CCC(C#N)CC1
InChIInChI=1S/C20H24N2O3S.C8H16/c1-25-20(24)19-17(11-18(26-19)15-5-3-2-4-6-15)22(13-23)16-9-7-14(12-21)8-10-16;1-7-3-5-8(2)6-4-7/h5,11,13-14,16H,2-4,6-10H2,1H3;7-8H,3-6H2,1-2H3
InChIKeyKRFQCSCTBROROW-UHFFFAOYSA-N
XLogP7.37
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid
CID 143324485
3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
CID 143324593
ethane;methyl 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(methylsulfanylmethoxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 143324624
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;methyl 5-(cyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,3-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate;methyl 5-(2,6-difluorocyclohexen-1-yl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 159437183
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate
CID 143324505
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
CID 71201785
[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol
CID 143324523

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The IUPAC name of 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate (CID 143324720) is 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The canonical SMILES for 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate is CC1CCC(C)CC1.COC(=O)c1sc(C2=CCCCC2)cc1N(C=O)C1CCC(C#N)CC1.
What is the InChIKey of 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The InChIKey is KRFQCSCTBROROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C8H16/c1-25-20(24)19-17(11-18(26-19)15-5-3-2-4-6-15)22(13-23)16-9-7-14(12-21)8-10-16;1-7-3-5-8(2)6-4-7/h5,11,13-14,16H,2-4,6-10H2,1H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate has a molecular weight of 484.71 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 143324720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).