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

C28H38ClNO5S — CID 68835995

IUPACmethyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C28H38ClNO5S/c1-26(2,3)35-20(31)15-34-22-21(29)23(36-24(22)25(32)33-8)17-10-9-11-18(12-17)30-19-13-27(4,5)16-28(6,7)14-19/h9-12,19,30H,13-16H2,1-8H3
InChIKeyVKTLXBGWENZFJQ-UHFFFAOYSA-N
MW536.13 g/mol
LogP7.59
Rot. Bonds7

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

methyl 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 68835995) has the molecular formula C28H38ClNO5S and a molecular weight of 536.13 g/mol. Its IUPAC name is methyl 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 Namemethyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
PubChem CID68835995
Molecular FormulaC28H38ClNO5S
Molecular Weight536.13 g/mol
Exact Mass535.22
IUPAC Namemethyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C28H38ClNO5S/c1-26(2,3)35-20(31)15-34-22-21(29)23(36-24(22)25(32)33-8)17-10-9-11-18(12-17)30-19-13-27(4,5)16-28(6,7)14-19/h9-12,19,30H,13-16H2,1-8H3
InChIKeyVKTLXBGWENZFJQ-UHFFFAOYSA-N
XLogP7.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.13
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate (CID 68835995) is methyl 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 methyl 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 methyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NC3CC(C)(C)CC(C)(C)C3)c2)c(Cl)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 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 VKTLXBGWENZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClNO5S/c1-26(2,3)35-20(31)15-34-22-21(29)23(36-24(22)25(32)33-8)17-10-9-11-18(12-17)30-19-13-27(4,5)16-28(6,7)14-19/h9-12,19,30H,13-16H2,1-8H3.
What are the key properties of methyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate?
methyl 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 536.13 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 68835995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).