methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate

C32H45NO6S — CID 140535410

IUPACmethyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate
SMILESCCC(C)C(NC(=O)COc1c(C(=O)OC)sc(-c2cccc(C3CC(C)(C)CC(C)(C)C3)c2)c1C)C(=O)OC
InChIInChI=1S/C32H45NO6S/c1-10-19(2)25(29(35)37-8)33-24(34)17-39-26-20(3)27(40-28(26)30(36)38-9)22-13-11-12-21(14-22)23-15-31(4,5)18-32(6,7)16-23/h11-14,19,23,25H,10,15-18H2,1-9H3,(H,33,34)
InChIKeyVQLCCUSOEVKODQ-UHFFFAOYSA-N
MW571.78 g/mol
LogP6.91
Rot. Bonds10

About methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate

methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate (PubChem CID 140535410) has the molecular formula C32H45NO6S and a molecular weight of 571.78 g/mol. Its IUPAC name is methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate
PubChem CID140535410
Molecular FormulaC32H45NO6S
Molecular Weight571.78 g/mol
Exact Mass571.30
IUPAC Namemethyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate
SMILESCCC(C)C(NC(=O)COc1c(C(=O)OC)sc(-c2cccc(C3CC(C)(C)CC(C)(C)C3)c2)c1C)C(=O)OC
InChIInChI=1S/C32H45NO6S/c1-10-19(2)25(29(35)37-8)33-24(34)17-39-26-20(3)27(40-28(26)30(36)38-9)22-13-11-12-21(14-22)23-15-31(4,5)18-32(6,7)16-23/h11-14,19,23,25H,10,15-18H2,1-9H3,(H,33,34)
InChIKeyVQLCCUSOEVKODQ-UHFFFAOYSA-N
XLogP6.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate (CID 140535410) is methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate is CCC(C)C(NC(=O)COc1c(C(=O)OC)sc(-c2cccc(C3CC(C)(C)CC(C)(C)C3)c2)c1C)C(=O)OC.
What is the InChIKey of methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate?
The InChIKey is VQLCCUSOEVKODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO6S/c1-10-19(2)25(29(35)37-8)33-24(34)17-39-26-20(3)27(40-28(26)30(36)38-9)22-13-11-12-21(14-22)23-15-31(4,5)18-32(6,7)16-23/h11-14,19,23,25H,10,15-18H2,1-9H3,(H,33,34).
What are the key properties of methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate?
methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate has a molecular weight of 571.78 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethoxy]-4-methyl-5-[3-(3,3,5,5-tetramethylcyclohexyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 140535410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).