3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione

C22H19N3O4S — CID 16816693

IUPAC3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
SMILESCOc1ccccc1-n1c(SC(C(C)=O)C(C)=O)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C22H19N3O4S/c1-12(26)20(13(2)27)30-22-24-18-14-8-4-5-9-15(14)23-19(18)21(28)25(22)16-10-6-7-11-17(16)29-3/h4-11,20,23H,1-3H3
InChIKeyHJLWCPIWNZLXHD-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.51
Rot. Bonds6

About 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione

3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione (PubChem CID 16816693) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
PubChem CID16816693
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
SMILESCOc1ccccc1-n1c(SC(C(C)=O)C(C)=O)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C22H19N3O4S/c1-12(26)20(13(2)27)30-22-24-18-14-8-4-5-9-15(14)23-19(18)21(28)25(22)16-10-6-7-11-17(16)29-3/h4-11,20,23H,1-3H3
InChIKeyHJLWCPIWNZLXHD-UHFFFAOYSA-N
XLogP3.51
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16817027
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 7501381
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 7501392
2-ethylsulfanyl-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501374
2-(2-methoxyethylsulfanyl)-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501379
3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501386
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoic acid
CID 16816487
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16816644
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816656

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
The IUPAC name of 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione (CID 16816693) is 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
The canonical SMILES for 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione is COc1ccccc1-n1c(SC(C(C)=O)C(C)=O)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
The InChIKey is HJLWCPIWNZLXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-12(26)20(13(2)27)30-22-24-18-14-8-4-5-9-15(14)23-19(18)21(28)25(22)16-10-6-7-11-17(16)29-3/h4-11,20,23H,1-3H3.
What are the key properties of 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione is sourced from PubChem (CID 16816693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).