(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate

C18H16N4O5S — CID 3999497

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5S/c19-11-6-5-9(7-12(11)22(25)26)18(24)27-8-14-20-16(23)15-10-3-1-2-4-13(10)28-17(15)21-14/h5-7H,1-4,8,19H2,(H,20,21,23)
InChIKeyALCAOIWZCJEYIW-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.71
Rot. Bonds4

About (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate (PubChem CID 3999497) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate
PubChem CID3999497
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5S/c19-11-6-5-9(7-12(11)22(25)26)18(24)27-8-14-20-16(23)15-10-3-1-2-4-13(10)28-17(15)21-14/h5-7H,1-4,8,19H2,(H,20,21,23)
InChIKeyALCAOIWZCJEYIW-UHFFFAOYSA-N
XLogP2.71
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate (CID 3999497) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1[N+](=O)[O-].
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate?
The InChIKey is ALCAOIWZCJEYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c19-11-6-5-9(7-12(11)22(25)26)18(24)27-8-14-20-16(23)15-10-3-1-2-4-13(10)28-17(15)21-14/h5-7H,1-4,8,19H2,(H,20,21,23).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate?
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate has a molecular weight of 400.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3999497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).