1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid

C27H27NO7S2 — CID 21082457

IUPAC1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESC=C(C(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1)c1cc(-c2cccs2)c(OC)cc1OC
InChIInChI=1S/C27H27NO7S2/c1-17(20-15-21(25-8-6-14-36-25)24(35-3)16-23(20)34-2)26(29)18-9-11-19(12-10-18)37(32,33)28-13-5-4-7-22(28)27(30)31/h6,8-12,14-16,22H,1,4-5,7,13H2,2-3H3,(H,30,31)
InChIKeyAFSQGLZOCJSEIW-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.96
Rot. Bonds9

About 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid

1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 21082457) has the molecular formula C27H27NO7S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID21082457
Molecular FormulaC27H27NO7S2
Molecular Weight541.65 g/mol
Exact Mass541.12
IUPAC Name1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESC=C(C(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1)c1cc(-c2cccs2)c(OC)cc1OC
InChIInChI=1S/C27H27NO7S2/c1-17(20-15-21(25-8-6-14-36-25)24(35-3)16-23(20)34-2)26(29)18-9-11-19(12-10-18)37(32,33)28-13-5-4-7-22(28)27(30)31/h6,8-12,14-16,22H,1,4-5,7,13H2,2-3H3,(H,30,31)
InChIKeyAFSQGLZOCJSEIW-UHFFFAOYSA-N
XLogP4.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid (CID 21082457) is 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid is C=C(C(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1)c1cc(-c2cccs2)c(OC)cc1OC.
What is the InChIKey of 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is AFSQGLZOCJSEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S2/c1-17(20-15-21(25-8-6-14-36-25)24(35-3)16-23(20)34-2)26(29)18-9-11-19(12-10-18)37(32,33)28-13-5-4-7-22(28)27(30)31/h6,8-12,14-16,22H,1,4-5,7,13H2,2-3H3,(H,30,31).
What are the key properties of 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid?
1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 21082457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).