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

C19H14BrFN4OS — CID 46395870

IUPACN-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)NCc1ccccc1Br
InChIInChI=1S/C19H14BrFN4OS/c20-14-4-2-1-3-11(14)8-22-16(26)9-27-19-18-17(23-10-24-19)13-7-12(21)5-6-15(13)25-18/h1-7,10,25H,8-9H2,(H,22,26)
InChIKeyJBKHFRKVFGQMHC-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.42
Rot. Bonds5

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

N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (PubChem CID 46395870) has the molecular formula C19H14BrFN4OS and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
PubChem CID46395870
Molecular FormulaC19H14BrFN4OS
Molecular Weight445.32 g/mol
Exact Mass444.01
IUPAC NameN-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)NCc1ccccc1Br
InChIInChI=1S/C19H14BrFN4OS/c20-14-4-2-1-3-11(14)8-22-16(26)9-27-19-18-17(23-10-24-19)13-7-12(21)5-6-15(13)25-18/h1-7,10,25H,8-9H2,(H,22,26)
InChIKeyJBKHFRKVFGQMHC-UHFFFAOYSA-N
XLogP4.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46395875
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395851
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698
8-bromo-4-[(3-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indole
CID 155941541
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395871
N-(3-chlorophenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395689
N-(2,3-dihydro-1H-inden-5-yl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395806
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554524

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide (CID 46395870) is N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is O=C(CSc1ncnc2c1[nH]c1ccc(F)cc12)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
The InChIKey is JBKHFRKVFGQMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4OS/c20-14-4-2-1-3-11(14)8-22-16(26)9-27-19-18-17(23-10-24-19)13-7-12(21)5-6-15(13)25-18/h1-7,10,25H,8-9H2,(H,22,26).
What are the key properties of N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide?
N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide has a molecular weight of 445.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 46395870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).