(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'}

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Related Compounds

4-(4-thiophen-2-ylthiophen-2-yl)but-3-en-2-one
CID 77024205
(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 98392811
2-[(E)-3-methylbut-1-enyl]-4-thiophen-2-ylthiophene
CID 146324393
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
CID 54959776
2-(2-nitroprop-1-enyl)-4-thiophen-2-ylthiophene
CID 76912952
cyclopropyl-[4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]piperidin-1-yl]methanone
CID 56808711
2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 63278379
2,6-dimethyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]piperidin-1-amine
CID 83009935
1-(3-methylphenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]methanamine
CID 43433741
6-[(4-thiophen-2-ylthiophen-2-yl)methylamino]hexan-1-ol
CID 103924165
5-[(4-thiophen-2-ylthiophen-2-yl)methylamino]pentan-1-ol
CID 107302865

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).