(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C15H11N3O4S2 — CID 7736073

IUPAC(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O4S2/c19-13(22-7-10-1-3-11(4-2-10)18(20)21)8-24-15-12-5-6-23-14(12)16-9-17-15/h1-6,9H,7-8H2
InChIKeyHSWXOZWQGNWGSU-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.43
Rot. Bonds6

About (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7736073) has the molecular formula C15H11N3O4S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7736073
Molecular FormulaC15H11N3O4S2
Molecular Weight361.40 g/mol
Exact Mass361.02
IUPAC Name(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESO=C(CSc1ncnc2sccc12)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O4S2/c19-13(22-7-10-1-3-11(4-2-10)18(20)21)8-24-15-12-5-6-23-14(12)16-9-17-15/h1-6,9H,7-8H2
InChIKeyHSWXOZWQGNWGSU-UHFFFAOYSA-N
XLogP3.43
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7736073) is (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is O=C(CSc1ncnc2sccc12)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is HSWXOZWQGNWGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S2/c19-13(22-7-10-1-3-11(4-2-10)18(20)21)8-24-15-12-5-6-23-14(12)16-9-17-15/h1-6,9H,7-8H2.
What are the key properties of (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
(4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 361.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7736073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).