2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione

C17H13N3O2S2 — CID 4826571

IUPAC2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCc1cc2c(SCN3C(=O)c4ccccc4C3=O)ncnc2s1
InChIInChI=1S/C17H13N3O2S2/c1-2-10-7-13-14(18-8-19-15(13)24-10)23-9-20-16(21)11-5-3-4-6-12(11)17(20)22/h3-8H,2,9H2,1H3
InChIKeyLOZXEQOXJMQSQU-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.60
Rot. Bonds4

About 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 4826571) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID4826571
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCc1cc2c(SCN3C(=O)c4ccccc4C3=O)ncnc2s1
InChIInChI=1S/C17H13N3O2S2/c1-2-10-7-13-14(18-8-19-15(13)24-10)23-9-20-16(21)11-5-3-4-6-12(11)17(20)22/h3-8H,2,9H2,1H3
InChIKeyLOZXEQOXJMQSQU-UHFFFAOYSA-N
XLogP3.60
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione (CID 4826571) is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione is CCc1cc2c(SCN3C(=O)c4ccccc4C3=O)ncnc2s1.
What is the InChIKey of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is LOZXEQOXJMQSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-2-10-7-13-14(18-8-19-15(13)24-10)23-9-20-16(21)11-5-3-4-6-12(11)17(20)22/h3-8H,2,9H2,1H3.
What are the key properties of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 355.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 4826571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).