(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione

C17H12O4S2 — CID 98317933

IUPAC(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/c2cc(-c3cccs3)cs2)C(=O)O1
InChIInChI=1S/C17H12O4S2/c1-10-7-14(19)16(17(20)21-10)13(18)5-4-12-8-11(9-23-12)15-3-2-6-22-15/h2-9,16H,1H3/b5-4+/t16-/m0/s1
InChIKeyWGPZIAJQDAAMSK-APHBUQMISA-N
MW344.41 g/mol
LogP3.70
Rot. Bonds4

About (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione

(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione (PubChem CID 98317933) has the molecular formula C17H12O4S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione.

Molecular Properties

Compound Name(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
PubChem CID98317933
Molecular FormulaC17H12O4S2
Molecular Weight344.41 g/mol
Exact Mass344.02
IUPAC Name(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C/c2cc(-c3cccs3)cs2)C(=O)O1
InChIInChI=1S/C17H12O4S2/c1-10-7-14(19)16(17(20)21-10)13(18)5-4-12-8-11(9-23-12)15-3-2-6-22-15/h2-9,16H,1H3/b5-4+/t16-/m0/s1
InChIKeyWGPZIAJQDAAMSK-APHBUQMISA-N
XLogP3.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione?
The IUPAC name of (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione (CID 98317933) is (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione.
What is the SMILES notation for (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione?
The canonical SMILES for (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione is CC1=CC(=O)[C@H](C(=O)/C=C/c2cc(-c3cccs3)cs2)C(=O)O1.
What is the InChIKey of (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione?
The InChIKey is WGPZIAJQDAAMSK-APHBUQMISA-N. The full InChI is InChI=1S/C17H12O4S2/c1-10-7-14(19)16(17(20)21-10)13(18)5-4-12-8-11(9-23-12)15-3-2-6-22-15/h2-9,16H,1H3/b5-4+/t16-/m0/s1.
What are the key properties of (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione?
(3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione has a molecular weight of 344.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-3-[(E)-3-(4-thiophen-2-ylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione is sourced from PubChem (CID 98317933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).