methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate

C19H14N4O6S2 — CID 55667610

IUPACmethyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H14N4O6S2/c1-9-3-4-13(31-9)11-8-30-17-15(11)16(24)20-14(21-17)7-22-6-10(19(26)29-2)5-12(18(22)25)23(27)28/h3-6,8H,7H2,1-2H3,(H,20,21,24)
InChIKeyJHYSGBFOIPTAIU-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.93
Rot. Bonds5

About methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667610) has the molecular formula C19H14N4O6S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667610
Molecular FormulaC19H14N4O6S2
Molecular Weight458.48 g/mol
Exact Mass458.04
IUPAC Namemethyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H14N4O6S2/c1-9-3-4-13(31-9)11-8-30-17-15(11)16(24)20-14(21-17)7-22-6-10(19(26)29-2)5-12(18(22)25)23(27)28/h3-6,8H,7H2,1-2H3,(H,20,21,24)
InChIKeyJHYSGBFOIPTAIU-UHFFFAOYSA-N
XLogP2.93
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667610) is methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)c1.
What is the InChIKey of methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is JHYSGBFOIPTAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6S2/c1-9-3-4-13(31-9)11-8-30-17-15(11)16(24)20-14(21-17)7-22-6-10(19(26)29-2)5-12(18(22)25)23(27)28/h3-6,8H,7H2,1-2H3,(H,20,21,24).
What are the key properties of methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).