3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid

C27H23NO6S — CID 68834601

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3ccc(Oc4ccccc4)cc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H23NO6S/c1-17-24(33-16-23(29)30)26(27(31)32)35-25(17)19-6-5-7-20(14-19)28-15-18-10-12-22(13-11-18)34-21-8-3-2-4-9-21/h2-14,28H,15-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyFLVHUYRPHZRAKS-UHFFFAOYSA-N
MW489.55 g/mol
LogP6.29
Rot. Bonds10

About 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834601) has the molecular formula C27H23NO6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68834601
Molecular FormulaC27H23NO6S
Molecular Weight489.55 g/mol
Exact Mass489.12
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCc3ccc(Oc4ccccc4)cc3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H23NO6S/c1-17-24(33-16-23(29)30)26(27(31)32)35-25(17)19-6-5-7-20(14-19)28-15-18-10-12-22(13-11-18)34-21-8-3-2-4-9-21/h2-14,28H,15-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyFLVHUYRPHZRAKS-UHFFFAOYSA-N
XLogP6.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid (CID 68834601) is 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(NCc3ccc(Oc4ccccc4)cc3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is FLVHUYRPHZRAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6S/c1-17-24(33-16-23(29)30)26(27(31)32)35-25(17)19-6-5-7-20(14-19)28-15-18-10-12-22(13-11-18)34-21-8-3-2-4-9-21/h2-14,28H,15-16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).