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

C21H16F3N3O3S — CID 2156318

IUPACethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O3S/c1-2-30-16(28)11-31-20-26-17-14-8-3-4-9-15(14)25-18(17)19(29)27(20)13-7-5-6-12(10-13)21(22,23)24/h3-10,25H,2,11H2,1H3
InChIKeyGRCUSBGMVRSRES-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.54
Rot. Bonds5

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

ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate (PubChem CID 2156318) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
PubChem CID2156318
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Nameethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O3S/c1-2-30-16(28)11-31-20-26-17-14-8-3-4-9-15(14)25-18(17)19(29)27(20)13-7-5-6-12(10-13)21(22,23)24/h3-10,25H,2,11H2,1H3
InChIKeyGRCUSBGMVRSRES-UHFFFAOYSA-N
XLogP4.54
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4548356
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
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
2-[(2-fluorophenyl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5114679
2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3369629
3-(4-ethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 3604411
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
ethyl 2-[[2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]acetate
CID 16807921
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476
ethyl 4-[2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4096777
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 2156113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate (CID 2156318) is ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The InChIKey is GRCUSBGMVRSRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-2-30-16(28)11-31-20-26-17-14-8-3-4-9-15(14)25-18(17)19(29)27(20)13-7-5-6-12(10-13)21(22,23)24/h3-10,25H,2,11H2,1H3.
What are the key properties of ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate has a molecular weight of 447.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2156318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).