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

C25H23N3O6S — CID 4770644

IUPAC[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23N3O6S/c1-2-33-19-13-15(9-12-18(19)34-25(30)14-7-10-16(11-8-14)28(31)32)22-26-23(29)21-17-5-3-4-6-20(17)35-24(21)27-22/h7-13,22,27H,2-6H2,1H3,(H,26,29)
InChIKeyHGDJUDSTHCUHSR-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.01
Rot. Bonds6

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

[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate (PubChem CID 4770644) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate
PubChem CID4770644
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23N3O6S/c1-2-33-19-13-15(9-12-18(19)34-25(30)14-7-10-16(11-8-14)28(31)32)22-26-23(29)21-17-5-3-4-6-20(17)35-24(21)27-22/h7-13,22,27H,2-6H2,1H3,(H,26,29)
InChIKeyHGDJUDSTHCUHSR-UHFFFAOYSA-N
XLogP5.01
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate (CID 4770644) is [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate is CCOc1cc(C2NC(=O)c3c(sc4c3CCCC4)N2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate?
The InChIKey is HGDJUDSTHCUHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-2-33-19-13-15(9-12-18(19)34-25(30)14-7-10-16(11-8-14)28(31)32)22-26-23(29)21-17-5-3-4-6-20(17)35-24(21)27-22/h7-13,22,27H,2-6H2,1H3,(H,26,29).
What are the key properties of [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate?
[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate has a molecular weight of 493.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 4770644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).