5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

C27H24N2O6S2 — CID 68837520

IUPAC5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3ccc(C(=O)NCc4ccccc4)s3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H24N2O6S2/c1-16-23(35-15-22(30)31)25(27(33)34)37-24(16)18-8-5-9-19(12-18)28-14-20-10-11-21(36-20)26(32)29-13-17-6-3-2-4-7-17/h2-12,28H,13-15H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyWRFJJEDBGVALPW-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.49
Rot. Bonds11

About 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68837520) has the molecular formula C27H24N2O6S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID68837520
Molecular FormulaC27H24N2O6S2
Molecular Weight536.63 g/mol
Exact Mass536.11
IUPAC Name5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3ccc(C(=O)NCc4ccccc4)s3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H24N2O6S2/c1-16-23(35-15-22(30)31)25(27(33)34)37-24(16)18-8-5-9-19(12-18)28-14-20-10-11-21(36-20)26(32)29-13-17-6-3-2-4-7-17/h2-12,28H,13-15H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyWRFJJEDBGVALPW-UHFFFAOYSA-N
XLogP5.49
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (CID 68837520) is 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(NCc3ccc(C(=O)NCc4ccccc4)s3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is WRFJJEDBGVALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S2/c1-16-23(35-15-22(30)31)25(27(33)34)37-24(16)18-8-5-9-19(12-18)28-14-20-10-11-21(36-20)26(32)29-13-17-6-3-2-4-7-17/h2-12,28H,13-15H2,1H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68837520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).