(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate

C16H13N3O6S — CID 9475094

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESCc1sc2nc(COC(=O)/C=C/c3ccc([N+](=O)[O-])o3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3O6S/c1-8-9(2)26-16-14(8)15(21)17-11(18-16)7-24-13(20)6-4-10-3-5-12(25-10)19(22)23/h3-6H,7H2,1-2H3,(H,17,18,21)/b6-4+
InChIKeySPJOEDNEWXPJPK-GQCTYLIASA-N
MW375.36 g/mol
LogP2.86
Rot. Bonds5

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate (PubChem CID 9475094) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
PubChem CID9475094
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESCc1sc2nc(COC(=O)/C=C/c3ccc([N+](=O)[O-])o3)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3O6S/c1-8-9(2)26-16-14(8)15(21)17-11(18-16)7-24-13(20)6-4-10-3-5-12(25-10)19(22)23/h3-6H,7H2,1-2H3,(H,17,18,21)/b6-4+
InChIKeySPJOEDNEWXPJPK-GQCTYLIASA-N
XLogP2.86
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate (CID 9475094) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate is Cc1sc2nc(COC(=O)/C=C/c3ccc([N+](=O)[O-])o3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The InChIKey is SPJOEDNEWXPJPK-GQCTYLIASA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-8-9(2)26-16-14(8)15(21)17-11(18-16)7-24-13(20)6-4-10-3-5-12(25-10)19(22)23/h3-6H,7H2,1-2H3,(H,17,18,21)/b6-4+.
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate has a molecular weight of 375.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 9475094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).