5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane

C30H44N2O4S — CID 143324599

About 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane

5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane (PubChem CID 143324599) has the molecular formula C30H44N2O4S and a molecular weight of 528.76 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane
• PubChem CID: 143324599
• Molecular Formula: C30H44N2O4S
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.30
• IUPAC Name: 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane
• SMILES: CC.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC3(CC2)CNC(=O)C3)CC1
• InChI: InChI=1S/C28H38N2O4S.C2H6/c1-18-7-9-20(10-8-18)26(32)30(21-11-13-28(14-12-21)16-24(31)29-17-28)22-15-23(35-25(22)27(33)34)19-5-3-2-4-6-19;1-2/h5,15,18,20-21H,2-4,6-14,16-17H2,1H3,(H,29,31)(H,33,34);1-2H3
• InChIKey: ICEAKXBMKJYOMM-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane?

The IUPAC name of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane (CID 143324599) is 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane.

What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane?

The canonical SMILES for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane is CC.CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCC3(CC2)CNC(=O)C3)CC1.

What is the InChIKey of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane?

The InChIKey is ICEAKXBMKJYOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S.C2H6/c1-18-7-9-20(10-8-18)26(32)30(21-11-13-28(14-12-21)16-24(31)29-17-28)22-15-23(35-25(22)27(33)34)19-5-3-2-4-6-19;1-2/h5,15,18,20-21H,2-4,6-14,16-17H2,1H3,(H,29,31)(H,33,34);1-2H3.

What are the key properties of 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane?

5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane has a molecular weight of 528.76 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 143324599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).