N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C22H20BrN3O4S — CID 3142289

IUPACN-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(C2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)cc1OC
InChIInChI=1S/C22H20BrN3O4S/c1-29-18-8-3-13(9-19(18)30-2)16-10-20(27)26-22(17(16)11-24)31-12-21(28)25-15-6-4-14(23)5-7-15/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKIBRGLOSZOJLRX-UHFFFAOYSA-N
MW502.39 g/mol
LogP4.18
Rot. Bonds7

About N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 3142289) has the molecular formula C22H20BrN3O4S and a molecular weight of 502.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID3142289
Molecular FormulaC22H20BrN3O4S
Molecular Weight502.39 g/mol
Exact Mass501.04
IUPAC NameN-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(C2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)cc1OC
InChIInChI=1S/C22H20BrN3O4S/c1-29-18-8-3-13(9-19(18)30-2)16-10-20(27)26-22(17(16)11-24)31-12-21(28)25-15-6-4-14(23)5-7-15/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyKIBRGLOSZOJLRX-UHFFFAOYSA-N
XLogP4.18
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 3142289) is N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is COc1ccc(C2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)cc1OC.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is KIBRGLOSZOJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4S/c1-29-18-8-3-13(9-19(18)30-2)16-10-20(27)26-22(17(16)11-24)31-12-21(28)25-15-6-4-14(23)5-7-15/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 502.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3142289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).