3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide

C16H12N6O4S2 — CID 145474118

IUPAC3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
SMILESCC1=CC(=O)N(Nc2[nH]c(-c3cccc(S(N)(=O)=O)c3)nc(=S)c2C#N)C1=O
InChIInChI=1S/C16H12N6O4S2/c1-8-5-12(23)22(16(8)24)21-14-11(7-17)15(27)20-13(19-14)9-3-2-4-10(6-9)28(18,25)26/h2-6H,1H3,(H2,18,25,26)(H2,19,20,21,27)
InChIKeyFGIRFOOCMBEAKI-UHFFFAOYSA-N
MW416.44 g/mol
LogP0.97
Rot. Bonds4

About 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide

3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide (PubChem CID 145474118) has the molecular formula C16H12N6O4S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
PubChem CID145474118
Molecular FormulaC16H12N6O4S2
Molecular Weight416.44 g/mol
Exact Mass416.04
IUPAC Name3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
SMILESCC1=CC(=O)N(Nc2[nH]c(-c3cccc(S(N)(=O)=O)c3)nc(=S)c2C#N)C1=O
InChIInChI=1S/C16H12N6O4S2/c1-8-5-12(23)22(16(8)24)21-14-11(7-17)15(27)20-13(19-14)9-3-2-4-10(6-9)28(18,25)26/h2-6H,1H3,(H2,18,25,26)(H2,19,20,21,27)
InChIKeyFGIRFOOCMBEAKI-UHFFFAOYSA-N
XLogP0.97
TPSA162.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide (CID 145474118) is 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide is CC1=CC(=O)N(Nc2[nH]c(-c3cccc(S(N)(=O)=O)c3)nc(=S)c2C#N)C1=O.
What is the InChIKey of 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is FGIRFOOCMBEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4S2/c1-8-5-12(23)22(16(8)24)21-14-11(7-17)15(27)20-13(19-14)9-3-2-4-10(6-9)28(18,25)26/h2-6H,1H3,(H2,18,25,26)(H2,19,20,21,27).
What are the key properties of 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide?
3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 416.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 145474118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).