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

C25H25NO7S — CID 68834819

IUPAC5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(CN(Cc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)C(C)=O)cc1
InChIInChI=1S/C25H25NO7S/c1-15-22(33-14-21(28)29)24(25(30)31)34-23(15)19-6-4-5-18(11-19)13-26(16(2)27)12-17-7-9-20(32-3)10-8-17/h4-11H,12-14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyQIHSGORAVWQWNZ-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.44
Rot. Bonds10

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

5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68834819) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID68834819
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCOc1ccc(CN(Cc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)C(C)=O)cc1
InChIInChI=1S/C25H25NO7S/c1-15-22(33-14-21(28)29)24(25(30)31)34-23(15)19-6-4-5-18(11-19)13-26(16(2)27)12-17-7-9-20(32-3)10-8-17/h4-11H,12-14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyQIHSGORAVWQWNZ-UHFFFAOYSA-N
XLogP4.44
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (CID 68834819) is 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is COc1ccc(CN(Cc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)C(C)=O)cc1.
What is the InChIKey of 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is QIHSGORAVWQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-15-22(33-14-21(28)29)24(25(30)31)34-23(15)19-6-4-5-18(11-19)13-26(16(2)27)12-17-7-9-20(32-3)10-8-17/h4-11H,12-14H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68834819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).