5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid

C19H21NO3S2 — CID 71057513

IUPAC5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
SMILESCCC(=O)N(c1cc(-c2ccccc2)sc1C(=O)O)C1CCSCC1
InChIInChI=1S/C19H21NO3S2/c1-2-17(21)20(14-8-10-24-11-9-14)15-12-16(25-18(15)19(22)23)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,23)
InChIKeyIHIGXMPDRFCTHU-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.75
Rot. Bonds5

About 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid

5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 71057513) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID71057513
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
SMILESCCC(=O)N(c1cc(-c2ccccc2)sc1C(=O)O)C1CCSCC1
InChIInChI=1S/C19H21NO3S2/c1-2-17(21)20(14-8-10-24-11-9-14)15-12-16(25-18(15)19(22)23)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,23)
InChIKeyIHIGXMPDRFCTHU-UHFFFAOYSA-N
XLogP4.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid (CID 71057513) is 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid is CCC(=O)N(c1cc(-c2ccccc2)sc1C(=O)O)C1CCSCC1.
What is the InChIKey of 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is IHIGXMPDRFCTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-2-17(21)20(14-8-10-24-11-9-14)15-12-16(25-18(15)19(22)23)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,22,23).
What are the key properties of 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid?
5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 375.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71057513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).