2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate

C19H24N4O7S — CID 12004780

IUPAC2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C
InChIInChI=1S/C19H24N4O7S/c1-5-9-30-18(25)15-12(3)16(19(26)29-4)31-17(15)20-14(24)7-6-8-22-11(2)10-13(21-22)23(27)28/h10H,5-9H2,1-4H3,(H,20,24)
InChIKeyXDFXIPPYXANAOL-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.24
Rot. Bonds10

About 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate

2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 12004780) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
PubChem CID12004780
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C
InChIInChI=1S/C19H24N4O7S/c1-5-9-30-18(25)15-12(3)16(19(26)29-4)31-17(15)20-14(24)7-6-8-22-11(2)10-13(21-22)23(27)28/h10H,5-9H2,1-4H3,(H,20,24)
InChIKeyXDFXIPPYXANAOL-UHFFFAOYSA-N
XLogP3.24
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.24
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 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate (CID 12004780) is 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is XDFXIPPYXANAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-5-9-30-18(25)15-12(3)16(19(26)29-4)31-17(15)20-14(24)7-6-8-22-11(2)10-13(21-22)23(27)28/h10H,5-9H2,1-4H3,(H,20,24).
What are the key properties of 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 3-methyl-5-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 12004780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).