2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one

C21H21N3O2S — CID 23966036

IUPAC2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C21H21N3O2S/c1-4-13(2)27-21-23-18-16-10-5-6-11-17(16)22-19(18)20(25)24(21)14-8-7-9-15(12-14)26-3/h5-13,22H,4H2,1-3H3
InChIKeySNHCLGLPSMXKFY-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.77
Rot. Bonds5

About 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one

2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 23966036) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID23966036
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C21H21N3O2S/c1-4-13(2)27-21-23-18-16-10-5-6-11-17(16)22-19(18)20(25)24(21)14-8-7-9-15(12-14)26-3/h5-13,22H,4H2,1-3H3
InChIKeySNHCLGLPSMXKFY-UHFFFAOYSA-N
XLogP4.77
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 2156113
2-butan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936323
N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4176975
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 16817023
3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16817027
methyl 2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 5094910
3-(3,5-dimethylphenyl)-2-[(1R)-1-phenylethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 27476423
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16816949
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 23966036) is 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one is CCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(OC)c1.
What is the InChIKey of 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is SNHCLGLPSMXKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-13(2)27-21-23-18-16-10-5-6-11-17(16)22-19(18)20(25)24(21)14-8-7-9-15(12-14)26-3/h5-13,22H,4H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 379.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 23966036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).