3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid

C28H31N3O6S — CID 68835025

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)CC1
InChIInChI=1S/C28H31N3O6S/c1-17-6-3-4-9-22(17)30-28(36)31-12-10-19(11-13-31)15-29-21-8-5-7-20(14-21)25-18(2)24(37-16-23(32)33)26(38-25)27(34)35/h3-9,14,19,29H,10-13,15-16H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)
InChIKeyBLDNBLURKCCQET-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.55
Rot. Bonds9

About 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835025) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835025
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)CC1
InChIInChI=1S/C28H31N3O6S/c1-17-6-3-4-9-22(17)30-28(36)31-12-10-19(11-13-31)15-29-21-8-5-7-20(14-21)25-18(2)24(37-16-23(32)33)26(38-25)27(34)35/h3-9,14,19,29H,10-13,15-16H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)
InChIKeyBLDNBLURKCCQET-UHFFFAOYSA-N
XLogP5.55
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid (CID 68835025) is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid is Cc1ccccc1NC(=O)N1CCC(CNc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)CC1.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is BLDNBLURKCCQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-17-6-3-4-9-22(17)30-28(36)31-12-10-19(11-13-31)15-29-21-8-5-7-20(14-21)25-18(2)24(37-16-23(32)33)26(38-25)27(34)35/h3-9,14,19,29H,10-13,15-16H2,1-2H3,(H,30,36)(H,32,33)(H,34,35).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 537.64 g/mol, XLogP of 5.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).