(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid

C17H16O4S2 — CID 125121137

IUPAC(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid
SMILESC[C@H](OC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)s1)C(=O)S
InChIInChI=1S/C17H16O4S2/c1-10(16(19)21-11(2)17(20)22)13-8-9-14(23-13)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,22)/t10-,11-/m0/s1
InChIKeyPFCRXJRLXTYIDR-QWRGUYRKSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds6

About (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid

(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid (PubChem CID 125121137) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid
PubChem CID125121137
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Name(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid
SMILESC[C@H](OC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)s1)C(=O)S
InChIInChI=1S/C17H16O4S2/c1-10(16(19)21-11(2)17(20)22)13-8-9-14(23-13)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,22)/t10-,11-/m0/s1
InChIKeyPFCRXJRLXTYIDR-QWRGUYRKSA-N
XLogP3.47
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(5-benzoylthiophen-2-yl)propanoate
CID 527330
2-[2-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyethoxy]acetyl]oxyethoxy]acetic acid
CID 124835675
[5-[(2S)-1-hydroxypropan-2-yl]thiophen-2-yl]-phenylmethanone
CID 151984178
2-(5-benzoylthiophen-2-yl)propanenitrile
CID 67369420
(5-benzoylthiophen-2-yl)-phenylmethanone;boranuide
CID 158491316
(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid
CID 124914059
2-(5-benzoylthiophen-2-yl)-N-(1-ethyl-3-methylpyrazol-4-yl)propanamide
CID 52916404
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334
2-amino-2,3-dimethylbutanoic acid;diphenylmethanone
CID 174596221
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
(2-amino-1,3-thiazol-5-yl)-phenylmethanone;ethane
CID 91203286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid?
The IUPAC name of (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid (CID 125121137) is (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid.
What is the SMILES notation for (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid?
The canonical SMILES for (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid is C[C@H](OC(=O)[C@@H](C)c1ccc(C(=O)c2ccccc2)s1)C(=O)S.
What is the InChIKey of (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid?
The InChIKey is PFCRXJRLXTYIDR-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H16O4S2/c1-10(16(19)21-11(2)17(20)22)13-8-9-14(23-13)15(18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid?
(2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid has a molecular weight of 348.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(5-benzoylthiophen-2-yl)propanoyl]oxypropanethioic S-acid is sourced from PubChem (CID 125121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).