2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione

C26H27N3O3S2 — CID 4140620

IUPAC2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESC=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C26H27N3O3S2/c1-3-12-29-25(32)21-19-11-10-16(2)15-20(19)34-22(21)27-26(29)33-14-7-6-13-28-23(30)17-8-4-5-9-18(17)24(28)31/h3-5,8-9,16H,1,6-7,10-15H2,2H3
InChIKeyXXBFLOCBKRHSKS-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.94
Rot. Bonds8

About 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione

2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 4140620) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID4140620
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESC=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C26H27N3O3S2/c1-3-12-29-25(32)21-19-11-10-16(2)15-20(19)34-22(21)27-26(29)33-14-7-6-13-28-23(30)17-8-4-5-9-18(17)24(28)31/h3-5,8-9,16H,1,6-7,10-15H2,2H3
InChIKeyXXBFLOCBKRHSKS-UHFFFAOYSA-N
XLogP4.94
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 4140620) is 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione is C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is XXBFLOCBKRHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-3-12-29-25(32)21-19-11-10-16(2)15-20(19)34-22(21)27-26(29)33-14-7-6-13-28-23(30)17-8-4-5-9-18(17)24(28)31/h3-5,8-9,16H,1,6-7,10-15H2,2H3.
What are the key properties of 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 493.65 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 4140620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).