5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

C23H27NO6S — CID 68834635

IUPAC5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1
InChIInChI=1S/C23H27NO6S/c1-14-20(30-13-19(26)27)22(23(28)29)31-21(14)17-8-6-7-16(11-17)12-24(15(2)25)18-9-4-3-5-10-18/h6-8,11,18H,3-5,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyOKVNVXSDKLECEM-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.57
Rot. Bonds8

About 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68834635) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID68834635
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1
InChIInChI=1S/C23H27NO6S/c1-14-20(30-13-19(26)27)22(23(28)29)31-21(14)17-8-6-7-16(11-17)12-24(15(2)25)18-9-4-3-5-10-18/h6-8,11,18H,3-5,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyOKVNVXSDKLECEM-UHFFFAOYSA-N
XLogP4.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (CID 68834635) is 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is CC(=O)N(Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2C)c1)C1CCCCC1.
What is the InChIKey of 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is OKVNVXSDKLECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-14-20(30-13-19(26)27)22(23(28)29)31-21(14)17-8-6-7-16(11-17)12-24(15(2)25)18-9-4-3-5-10-18/h6-8,11,18H,3-5,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68834635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).