N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide

C20H17FN4OS — CID 46395816

IUPACN-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C20H17FN4OS/c1-2-12-5-3-4-6-15(12)24-17(26)10-27-20-19-18(22-11-23-20)14-9-13(21)7-8-16(14)25-19/h3-9,11,25H,2,10H2,1H3,(H,24,26)
InChIKeyIEFDKYCICAMBFK-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.54
Rot. Bonds5

About N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide

N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (PubChem CID 46395816) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
PubChem CID46395816
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC NameN-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C20H17FN4OS/c1-2-12-5-3-4-6-15(12)24-17(26)10-27-20-19-18(22-11-23-20)14-9-13(21)7-8-16(14)25-19/h3-9,11,25H,2,10H2,1H3,(H,24,26)
InChIKeyIEFDKYCICAMBFK-UHFFFAOYSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395870
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46395875
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150048
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698
N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395708
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395851
N-(2-ethylphenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53367029
N-(3-chlorophenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395689
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (CID 46395816) is N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1ncnc2c1[nH]c1ccc(F)cc12.
What is the InChIKey of N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The InChIKey is IEFDKYCICAMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-2-12-5-3-4-6-15(12)24-17(26)10-27-20-19-18(22-11-23-20)14-9-13(21)7-8-16(14)25-19/h3-9,11,25H,2,10H2,1H3,(H,24,26).
What are the key properties of N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 46395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).