3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane

C31H48N2O3S — CID 143324593

IUPAC3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
SMILESCC.CC.CC1CCC(C(=O)N(CC2CCC(C#N)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1
InChIInChI=1S/C27H36N2O3S.2C2H6/c1-18-7-13-22(14-8-18)26(30)29(17-20-11-9-19(16-28)10-12-20)23-15-24(33-25(23)27(31)32)21-5-3-2-4-6-21;2*1-2/h5,15,18-20,22H,2-4,6-14,17H2,1H3,(H,31,32);2*1-2H3
InChIKeyJOYKCMLOCANQGR-UHFFFAOYSA-N
MW528.80 g/mol
LogP8.95
Rot. Bonds6

About 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane

3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane (PubChem CID 143324593) has the molecular formula C31H48N2O3S and a molecular weight of 528.80 g/mol. Its IUPAC name is 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
PubChem CID143324593
Molecular FormulaC31H48N2O3S
Molecular Weight528.80 g/mol
Exact Mass528.34
IUPAC Name3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
SMILESCC.CC.CC1CCC(C(=O)N(CC2CCC(C#N)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1
InChIInChI=1S/C27H36N2O3S.2C2H6/c1-18-7-13-22(14-8-18)26(30)29(17-20-11-9-19(16-28)10-12-20)23-15-24(33-25(23)27(31)32)21-5-3-2-4-6-21;2*1-2/h5,15,18-20,22H,2-4,6-14,17H2,1H3,(H,31,32);2*1-2H3
InChIKeyJOYKCMLOCANQGR-UHFFFAOYSA-N
XLogP8.95
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane?
The IUPAC name of 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane (CID 143324593) is 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane.
What is the SMILES notation for 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane?
The canonical SMILES for 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane is CC.CC.CC1CCC(C(=O)N(CC2CCC(C#N)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane?
The InChIKey is JOYKCMLOCANQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S.2C2H6/c1-18-7-13-22(14-8-18)26(30)29(17-20-11-9-19(16-28)10-12-20)23-15-24(33-25(23)27(31)32)21-5-3-2-4-6-21;2*1-2/h5,15,18-20,22H,2-4,6-14,17H2,1H3,(H,31,32);2*1-2H3.
What are the key properties of 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane?
3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane has a molecular weight of 528.80 g/mol, XLogP of 8.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 143324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).