2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione

C17H17NO2S2 — CID 726978

IUPAC2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione
SMILESCCSc1sc(CC)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO2S2/c1-3-12-9-11(17(22-12)21-4-2)10-18-15(19)13-7-5-6-8-14(13)16(18)20/h5-9H,3-4,10H2,1-2H3
InChIKeyRNCDMPCQWOCBEZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.22
Rot. Bonds5

About 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione

2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione (PubChem CID 726978) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione
PubChem CID726978
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC Name2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione
SMILESCCSc1sc(CC)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO2S2/c1-3-12-9-11(17(22-12)21-4-2)10-18-15(19)13-7-5-6-8-14(13)16(18)20/h5-9H,3-4,10H2,1-2H3
InChIKeyRNCDMPCQWOCBEZ-UHFFFAOYSA-N
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 778779
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CID 455079
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CID 9551005
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CID 265185
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CID 934453
CID 934453
CID 73776938
CID 73776938
CID 73776942
CID 73776942
CID 45576
CID 45576
CID 664074
CID 664074
CID 2447993
CID 2447993
CID 4882044
CID 4882044
CID 6526481
CID 6526481

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione (CID 726978) is 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione is CCSc1sc(CC)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is RNCDMPCQWOCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2/c1-3-12-9-11(17(22-12)21-4-2)10-18-15(19)13-7-5-6-8-14(13)16(18)20/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione?
2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 331.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-ethylsulfanylthiophen-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 726978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).