5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid

C26H32ClNO6S — CID 68833860

IUPAC5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid
SMILESCOC(=O)COc1c(C(=O)O)sc(-c2cccc(N(C(C)=O)C3CC(C)(C)CC(C)(C)C3)c2)c1Cl
InChIInChI=1S/C26H32ClNO6S/c1-15(29)28(18-11-25(2,3)14-26(4,5)12-18)17-9-7-8-16(10-17)22-20(27)21(23(35-22)24(31)32)34-13-19(30)33-6/h7-10,18H,11-14H2,1-6H3,(H,31,32)
InChIKeyBNSWJKNJKSBTOZ-UHFFFAOYSA-N
MW522.06 g/mol
LogP6.28
Rot. Bonds7

About 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid

5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid (PubChem CID 68833860) has the molecular formula C26H32ClNO6S and a molecular weight of 522.06 g/mol. Its IUPAC name is 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid
PubChem CID68833860
Molecular FormulaC26H32ClNO6S
Molecular Weight522.06 g/mol
Exact Mass521.16
IUPAC Name5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid
SMILESCOC(=O)COc1c(C(=O)O)sc(-c2cccc(N(C(C)=O)C3CC(C)(C)CC(C)(C)C3)c2)c1Cl
InChIInChI=1S/C26H32ClNO6S/c1-15(29)28(18-11-25(2,3)14-26(4,5)12-18)17-9-7-8-16(10-17)22-20(27)21(23(35-22)24(31)32)34-13-19(30)33-6/h7-10,18H,11-14H2,1-6H3,(H,31,32)
InChIKeyBNSWJKNJKSBTOZ-UHFFFAOYSA-N
XLogP6.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.06
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid (CID 68833860) is 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid is COC(=O)COc1c(C(=O)O)sc(-c2cccc(N(C(C)=O)C3CC(C)(C)CC(C)(C)C3)c2)c1Cl.
What is the InChIKey of 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid?
The InChIKey is BNSWJKNJKSBTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO6S/c1-15(29)28(18-11-25(2,3)14-26(4,5)12-18)17-9-7-8-16(10-17)22-20(27)21(23(35-22)24(31)32)34-13-19(30)33-6/h7-10,18H,11-14H2,1-6H3,(H,31,32).
What are the key properties of 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid?
5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid has a molecular weight of 522.06 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[acetyl-(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]-4-chloro-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68833860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).