6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one

C20H18N4O6S2 — CID 10672180

IUPAC6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1cc(=O)n(C(=O)c2ccc(C(=O)n3c(=O)cc(OCC)[nH]c3=S)cc2)c(=S)[nH]1
InChIInChI=1S/C20H18N4O6S2/c1-3-29-13-9-15(25)23(19(31)21-13)17(27)11-5-7-12(8-6-11)18(28)24-16(26)10-14(30-4-2)22-20(24)32/h5-10H,3-4H2,1-2H3,(H,21,31)(H,22,32)
InChIKeyJCDVLOKDWSPTNZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.30
Rot. Bonds6

About 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10672180) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10672180
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCOc1cc(=O)n(C(=O)c2ccc(C(=O)n3c(=O)cc(OCC)[nH]c3=S)cc2)c(=S)[nH]1
InChIInChI=1S/C20H18N4O6S2/c1-3-29-13-9-15(25)23(19(31)21-13)17(27)11-5-7-12(8-6-11)18(28)24-16(26)10-14(30-4-2)22-20(24)32/h5-10H,3-4H2,1-2H3,(H,21,31)(H,22,32)
InChIKeyJCDVLOKDWSPTNZ-UHFFFAOYSA-N
XLogP2.30
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 10672180) is 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCOc1cc(=O)n(C(=O)c2ccc(C(=O)n3c(=O)cc(OCC)[nH]c3=S)cc2)c(=S)[nH]1.
What is the InChIKey of 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JCDVLOKDWSPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-3-29-13-9-15(25)23(19(31)21-13)17(27)11-5-7-12(8-6-11)18(28)24-16(26)10-14(30-4-2)22-20(24)32/h5-10H,3-4H2,1-2H3,(H,21,31)(H,22,32).
What are the key properties of 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 474.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[4-(6-ethoxy-4-oxo-2-sulfanylidene-1H-pyrimidine-3-carbonyl)benzoyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10672180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).