2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H17F3N4O2S — CID 30484229

IUPAC2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C21H17F3N4O2S/c1-2-28-19(30)18-17(12-7-3-5-9-14(12)26-18)27-20(28)31-11-16(29)25-15-10-6-4-8-13(15)21(22,23)24/h3-10,26H,2,11H2,1H3,(H,25,29)
InChIKeyMIRJXCUBWVAIIH-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.65
Rot. Bonds5

About 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 30484229) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID30484229
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C21H17F3N4O2S/c1-2-28-19(30)18-17(12-7-3-5-9-14(12)26-18)27-20(28)31-11-16(29)25-15-10-6-4-8-13(15)21(22,23)24/h3-10,26H,2,11H2,1H3,(H,25,29)
InChIKeyMIRJXCUBWVAIIH-UHFFFAOYSA-N
XLogP4.65
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7501519
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 24892500
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 30484229) is 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MIRJXCUBWVAIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-2-28-19(30)18-17(12-7-3-5-9-14(12)26-18)27-20(28)31-11-16(29)25-15-10-6-4-8-13(15)21(22,23)24/h3-10,26H,2,11H2,1H3,(H,25,29).
What are the key properties of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 446.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 30484229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).