N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide

C28H24N4O5S — CID 143201752

IUPACN-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
SMILESCOc1cccc(-c2nc(SCc3cccc(NC(=O)c4ccc(OC)cc4OC)c3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C28H24N4O5S/c1-35-20-9-5-7-18(13-20)25-23(15-29)27(34)32-28(31-25)38-16-17-6-4-8-19(12-17)30-26(33)22-11-10-21(36-2)14-24(22)37-3/h4-14H,16H2,1-3H3,(H,30,33)(H,31,32,34)
InChIKeyBUDFTIMQOTWIDK-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.88
Rot. Bonds9

About N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide

N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide (PubChem CID 143201752) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
PubChem CID143201752
Molecular FormulaC28H24N4O5S
Molecular Weight528.59 g/mol
Exact Mass528.15
IUPAC NameN-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
SMILESCOc1cccc(-c2nc(SCc3cccc(NC(=O)c4ccc(OC)cc4OC)c3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C28H24N4O5S/c1-35-20-9-5-7-18(13-20)25-23(15-29)27(34)32-28(31-25)38-16-17-6-4-8-19(12-17)30-26(33)22-11-10-21(36-2)14-24(22)37-3/h4-14H,16H2,1-3H3,(H,30,33)(H,31,32,34)
InChIKeyBUDFTIMQOTWIDK-UHFFFAOYSA-N
XLogP4.88
TPSA126.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Analyze N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide with MolForge

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Related Compounds

2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
CID 143201750
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
1-[4-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-3-piperidin-4-ylurea
CID 143201687
2-[[4-[amino(methyl)amino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 143201663
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide
CID 143201731
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 135433343
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
CID 168588627

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide (CID 143201752) is N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide is COc1cccc(-c2nc(SCc3cccc(NC(=O)c4ccc(OC)cc4OC)c3)[nH]c(=O)c2C#N)c1.
What is the InChIKey of N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide?
The InChIKey is BUDFTIMQOTWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-35-20-9-5-7-18(13-20)25-23(15-29)27(34)32-28(31-25)38-16-17-6-4-8-19(12-17)30-26(33)22-11-10-21(36-2)14-24(22)37-3/h4-14H,16H2,1-3H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide?
N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide has a molecular weight of 528.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 143201752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).