3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C21H21N3O4S2 — CID 69128112

IUPAC3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCCCn1cc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4ccccc43)s2)cn1
InChIInChI=1S/C21H21N3O4S2/c1-2-11-23-13-16(12-22-23)19-8-10-21(29-19)30(27,28)24-14-15(7-9-20(25)26)17-5-3-4-6-18(17)24/h3-6,8,10,12-14H,2,7,9,11H2,1H3,(H,25,26)
InChIKeyUPTFUFADABCNLG-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.23
Rot. Bonds8

About 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 69128112) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID69128112
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCCCn1cc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4ccccc43)s2)cn1
InChIInChI=1S/C21H21N3O4S2/c1-2-11-23-13-16(12-22-23)19-8-10-21(29-19)30(27,28)24-14-15(7-9-20(25)26)17-5-3-4-6-18(17)24/h3-6,8,10,12-14H,2,7,9,11H2,1H3,(H,25,26)
InChIKeyUPTFUFADABCNLG-UHFFFAOYSA-N
XLogP4.23
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-3-(1H-Indol-3-yl)-2-(5-p-tolyl-thiophene-2-sulfonylamino)-propionic acid
CID 11797382
2-[1-[(3R,4R)-1-[(2-ethoxy-1,3-thiazol-5-yl)sulfonyl]-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90274045
2-[1-[(3R,4R)-1-(1-benzothiophen-2-ylsulfonyl)-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444563
(2R)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 9914414
2-[5-Fluoro-2-methyl-1-(4-pyrazol-1-ylphenyl)sulfonylindol-3-yl]acetic acid
CID 11327422
2-[5-Fluoro-2-methyl-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylindol-3-yl]acetic acid
CID 11464579
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 12019924
3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 20723063
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 25019897
(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid
CID 46840329
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid
CID 46842464
3-[5-Fluoro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056432

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 69128112) is 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is CCCn1cc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4ccccc43)s2)cn1.
What is the InChIKey of 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is UPTFUFADABCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-2-11-23-13-16(12-22-23)19-8-10-21(29-19)30(27,28)24-14-15(7-9-20(25)26)17-5-3-4-6-18(17)24/h3-6,8,10,12-14H,2,7,9,11H2,1H3,(H,25,26).
What are the key properties of 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 69128112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).