3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid

C15H17NO6S2 — CID 45468993

IUPAC3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C15H17NO6S2/c1-21-12-6-5-10(8-13(12)22-2)11(9-14(17)18)16-24(19,20)15-4-3-7-23-15/h3-8,11,16H,9H2,1-2H3,(H,17,18)
InChIKeyWFPYVPVVFGVRRC-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.26
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid

3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid (PubChem CID 45468993) has the molecular formula C15H17NO6S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
PubChem CID45468993
Molecular FormulaC15H17NO6S2
Molecular Weight371.44 g/mol
Exact Mass371.05
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2cccs2)cc1OC
InChIInChI=1S/C15H17NO6S2/c1-21-12-6-5-10(8-13(12)22-2)11(9-14(17)18)16-24(19,20)15-4-3-7-23-15/h3-8,11,16H,9H2,1-2H3,(H,17,18)
InChIKeyWFPYVPVVFGVRRC-UHFFFAOYSA-N
XLogP2.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 8831032
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579
S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
CID 102255642
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 70189323
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid (CID 45468993) is 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid is COc1ccc(C(CC(=O)O)NS(=O)(=O)c2cccs2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The InChIKey is WFPYVPVVFGVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S2/c1-21-12-6-5-10(8-13(12)22-2)11(9-14(17)18)16-24(19,20)15-4-3-7-23-15/h3-8,11,16H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 45468993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).