(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid

C17H17NO3S — CID 15337449

IUPAC(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)[C@@H](CC(=O)N1Cc2cscc2C1)Cc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-8-14-10-22-11-15(14)9-18)7-13(17(20)21)6-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,21)/t13-/m1/s1
InChIKeyIWSPDCNACIRUQD-CYBMUJFWSA-N
MW315.39 g/mol
LogP2.92
Rot. Bonds5

About (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid

(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid (PubChem CID 15337449) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
PubChem CID15337449
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)[C@@H](CC(=O)N1Cc2cscc2C1)Cc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(18-8-14-10-22-11-15(14)9-18)7-13(17(20)21)6-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,21)/t13-/m1/s1
InChIKeyIWSPDCNACIRUQD-CYBMUJFWSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid (CID 15337449) is (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid is O=C(O)[C@@H](CC(=O)N1Cc2cscc2C1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid?
The InChIKey is IWSPDCNACIRUQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(18-8-14-10-22-11-15(14)9-18)7-13(17(20)21)6-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid?
(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15337449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).