1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione

C16H17NO3S — CID 6537937

IUPAC1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)SCC/C2=C\CN1C(=O)CCC1=O
InChIInChI=1S/C16H17NO3S/c1-20-12-2-3-13-11(7-9-21-14(13)10-12)6-8-17-15(18)4-5-16(17)19/h2-3,6,10H,4-5,7-9H2,1H3/b11-6+
InChIKeyUPXVDJNVZWFMNS-IZZDOVSWSA-N
MW303.38 g/mol
LogP2.72
Rot. Bonds3

About 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione

1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione (PubChem CID 6537937) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione
PubChem CID6537937
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1)SCC/C2=C\CN1C(=O)CCC1=O
InChIInChI=1S/C16H17NO3S/c1-20-12-2-3-13-11(7-9-21-14(13)10-12)6-8-17-15(18)4-5-16(17)19/h2-3,6,10H,4-5,7-9H2,1H3/b11-6+
InChIKeyUPXVDJNVZWFMNS-IZZDOVSWSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione (CID 6537937) is 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)SCC/C2=C\CN1C(=O)CCC1=O.
What is the InChIKey of 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione?
The InChIKey is UPXVDJNVZWFMNS-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-12-2-3-13-11(7-9-21-14(13)10-12)6-8-17-15(18)4-5-16(17)19/h2-3,6,10H,4-5,7-9H2,1H3/b11-6+.
What are the key properties of 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione?
1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione has a molecular weight of 303.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(7-methoxy-2,3-dihydrothiochromen-4-ylidene)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6537937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).