2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C20H13Cl2N5O3S — CID 170693590

IUPAC2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1c(=O)ccc2c(-c3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)csc21
InChIInChI=1S/C20H13Cl2N5O3S/c1-9(2)26-16(28)4-3-11-12(8-31-19(11)26)17-13(21)5-10(6-14(17)22)27-20(30)24-18(29)15(7-23)25-27/h3-6,8-9H,1-2H3,(H,24,29,30)
InChIKeyZEMKAVORQMSYIV-UHFFFAOYSA-N
MW474.33 g/mol
LogP3.72
Rot. Bonds3

About 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170693590) has the molecular formula C20H13Cl2N5O3S and a molecular weight of 474.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID170693590
Molecular FormulaC20H13Cl2N5O3S
Molecular Weight474.33 g/mol
Exact Mass473.01
IUPAC Name2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1c(=O)ccc2c(-c3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)csc21
InChIInChI=1S/C20H13Cl2N5O3S/c1-9(2)26-16(28)4-3-11-12(8-31-19(11)26)17-13(21)5-10(6-14(17)22)27-20(30)24-18(29)15(7-23)25-27/h3-6,8-9H,1-2H3,(H,24,29,30)
InChIKeyZEMKAVORQMSYIV-UHFFFAOYSA-N
XLogP3.72
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167274623
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
2-[3,5-dichloro-4-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 59834444
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 143395663
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981240
2-[3,5-dichloro-4-[[6-oxo-1-(1,1,3-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 175460483
2-[3,5-dichloro-4-[(3-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164765809
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954
2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 156644703
2-[3,5-dichloro-4-(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166132195

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170693590) is 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)n1c(=O)ccc2c(-c3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)csc21.
What is the InChIKey of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZEMKAVORQMSYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O3S/c1-9(2)26-16(28)4-3-11-12(8-31-19(11)26)17-13(21)5-10(6-14(17)22)27-20(30)24-18(29)15(7-23)25-27/h3-6,8-9H,1-2H3,(H,24,29,30).
What are the key properties of 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 474.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(6-oxo-7-propan-2-ylthieno[2,3-b]pyridin-3-yl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170693590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).