propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate

C30H42ClNO5S — CID 68834277

About propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate

propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate (PubChem CID 68834277) has the molecular formula C30H42ClNO5S and a molecular weight of 564.19 g/mol. Its IUPAC name is propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
• PubChem CID: 68834277
• Molecular Formula: C30H42ClNO5S
• Molecular Weight: 564.19 g/mol
• Exact Mass: 563.25
• IUPAC Name: propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
• SMILES: CCCOC(=O)c1sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42ClNO5S/c1-9-13-35-27(34)26-24(36-17-22(33)37-28(2,3)4)23(31)25(38-26)19-11-10-12-20(14-19)32-21-15-29(5,6)18-30(7,8)16-21/h10-12,14,21,32H,9,13,15-18H2,1-8H3
• InChIKey: MHDOBZJFHMRSGC-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.19
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate?

The IUPAC name of propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate (CID 68834277) is propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate.

What is the SMILES notation for propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate?

The canonical SMILES for propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate is CCCOC(=O)c1sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C.

What is the InChIKey of propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate?

The InChIKey is MHDOBZJFHMRSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClNO5S/c1-9-13-35-27(34)26-24(36-17-22(33)37-28(2,3)4)23(31)25(38-26)19-11-10-12-20(14-19)32-21-15-29(5,6)18-30(7,8)16-21/h10-12,14,21,32H,9,13,15-18H2,1-8H3.

What are the key properties of propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate?

propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate has a molecular weight of 564.19 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68834277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).