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

C23H21N3O5S — CID 16817027

IUPAC3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
SMILESCOc1ccc(-n2c(SC(C(C)=O)C(C)=O)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIInChI=1S/C23H21N3O5S/c1-12(27)21(13(2)28)32-23-25-19-15-7-5-6-8-16(15)24-20(19)22(29)26(23)14-9-10-17(30-3)18(11-14)31-4/h5-11,21,24H,1-4H3
InChIKeyOVRWAHRWADIMNX-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.52
Rot. Bonds7

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

3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione (PubChem CID 16817027) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
PubChem CID16817027
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
SMILESCOc1ccc(-n2c(SC(C(C)=O)C(C)=O)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIInChI=1S/C23H21N3O5S/c1-12(27)21(13(2)28)32-23-25-19-15-7-5-6-8-16(15)24-20(19)22(29)26(23)14-9-10-17(30-3)18(11-14)31-4/h5-11,21,24H,1-4H3
InChIKeyOVRWAHRWADIMNX-UHFFFAOYSA-N
XLogP3.52
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
The IUPAC name of 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione (CID 16817027) is 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
The canonical SMILES for 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione is COc1ccc(-n2c(SC(C(C)=O)C(C)=O)nc3c([nH]c4ccccc43)c2=O)cc1OC.
What is the InChIKey of 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
The InChIKey is OVRWAHRWADIMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-12(27)21(13(2)28)32-23-25-19-15-7-5-6-8-16(15)24-20(19)22(29)26(23)14-9-10-17(30-3)18(11-14)31-4/h5-11,21,24H,1-4H3.
What are the key properties of 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione?
3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione has a molecular weight of 451.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione is sourced from PubChem (CID 16817027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).