methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate

C28H37ClN2O6S — CID 68835365

About methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate

methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate (PubChem CID 68835365) has the molecular formula C28H37ClN2O6S and a molecular weight of 565.13 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
• PubChem CID: 68835365
• Molecular Formula: C28H37ClN2O6S
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.21
• IUPAC Name: methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)N(C)C(=O)COc1c(C(=O)OC)sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c1Cl
• InChI: InChI=1S/C28H37ClN2O6S/c1-8-36-26(34)31(6)20(32)15-37-22-21(29)23(38-24(22)25(33)35-7)17-10-9-11-18(12-17)30-19-13-27(2,3)16-28(4,5)14-19/h9-12,19,30H,8,13-16H2,1-7H3
• InChIKey: MYJZHPXSMKOKMQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.13
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate (CID 68835365) is methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate is CCOC(=O)N(C)C(=O)COc1c(C(=O)OC)sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c1Cl.

What is the InChIKey of methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate?

The InChIKey is MYJZHPXSMKOKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O6S/c1-8-36-26(34)31(6)20(32)15-37-22-21(29)23(38-24(22)25(33)35-7)17-10-9-11-18(12-17)30-19-13-27(2,3)16-28(4,5)14-19/h9-12,19,30H,8,13-16H2,1-7H3.

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

methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate has a molecular weight of 565.13 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68835365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).