[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate

C27H28N2O6S — CID 3811466

IUPAC[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCC(C)C5)N3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O6S/c1-14-5-10-18-21(11-14)36-26-22(18)25(30)28-24(29-26)15-6-8-17(9-7-15)35-27(31)16-12-19(32-2)23(34-4)20(13-16)33-3/h6-9,12-14,24,29H,5,10-11H2,1-4H3,(H,28,30)
InChIKeyXNHPMJYRYGSZSA-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.97
Rot. Bonds6

About [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate

[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3811466) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3811466
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCC(C)C5)N3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O6S/c1-14-5-10-18-21(11-14)36-26-22(18)25(30)28-24(29-26)15-6-8-17(9-7-15)35-27(31)16-12-19(32-2)23(34-4)20(13-16)33-3/h6-9,12-14,24,29H,5,10-11H2,1-4H3,(H,28,30)
InChIKeyXNHPMJYRYGSZSA-UHFFFAOYSA-N
XLogP4.97
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate (CID 3811466) is [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C3NC(=O)c4c(sc5c4CCC(C)C5)N3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is XNHPMJYRYGSZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-14-5-10-18-21(11-14)36-26-22(18)25(30)28-24(29-26)15-6-8-17(9-7-15)35-27(31)16-12-19(32-2)23(34-4)20(13-16)33-3/h6-9,12-14,24,29H,5,10-11H2,1-4H3,(H,28,30).
What are the key properties of [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate?
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 508.60 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3811466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).