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

C20H15F3N4O2S — CID 2155950

IUPAC2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H15F3N4O2S/c1-27-18(29)17-16(13-7-2-3-8-14(13)25-17)26-19(27)30-10-15(28)24-12-6-4-5-11(9-12)20(21,22)23/h2-9,25H,10H2,1H3,(H,24,28)
InChIKeyMOPVFEMHOQTBQC-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.16
Rot. Bonds4

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

2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2155950) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2155950
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C20H15F3N4O2S/c1-27-18(29)17-16(13-7-2-3-8-14(13)25-17)26-19(27)30-10-15(28)24-12-6-4-5-11(9-12)20(21,22)23/h2-9,25H,10H2,1H3,(H,24,28)
InChIKeyMOPVFEMHOQTBQC-UHFFFAOYSA-N
XLogP4.16
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 3327180
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16817083
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7100972
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936133
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 16816423
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30484229
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 2156318
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2155950) is 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MOPVFEMHOQTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-27-18(29)17-16(13-7-2-3-8-14(13)25-17)26-19(27)30-10-15(28)24-12-6-4-5-11(9-12)20(21,22)23/h2-9,25H,10H2,1H3,(H,24,28).
What are the key properties of 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 432.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2155950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).