2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione

C17H17N3O3S — CID 135454664

IUPAC2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCCCc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H17N3O3S/c1-2-5-11-10-14(21)19-17(18-11)24-9-8-20-15(22)12-6-3-4-7-13(12)16(20)23/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,18,19,21)
InChIKeyFTNHOPYLDOJTKD-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 135454664) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID135454664
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCCCc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H17N3O3S/c1-2-5-11-10-14(21)19-17(18-11)24-9-8-20-15(22)12-6-3-4-7-13(12)16(20)23/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,18,19,21)
InChIKeyFTNHOPYLDOJTKD-UHFFFAOYSA-N
XLogP2.11
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 135454664) is 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione is CCCc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is FTNHOPYLDOJTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-2-5-11-10-14(21)19-17(18-11)24-9-8-20-15(22)12-6-3-4-7-13(12)16(20)23/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,18,19,21).
What are the key properties of 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 343.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 135454664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).