1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile

C22H20N4O3S — CID 89257586

IUPAC1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C=O)c(Cn3ccc4cc(C#N)ccc43)sc21
InChIInChI=1S/C22H20N4O3S/c1-13(2)10-26-21-19(20(28)24(3)22(26)29)16(12-27)18(30-21)11-25-7-6-15-8-14(9-23)4-5-17(15)25/h4-8,12-13H,10-11H2,1-3H3
InChIKeyLORPBTAXLKUYQI-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.10
Rot. Bonds5

About 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile

1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile (PubChem CID 89257586) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile
PubChem CID89257586
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C=O)c(Cn3ccc4cc(C#N)ccc43)sc21
InChIInChI=1S/C22H20N4O3S/c1-13(2)10-26-21-19(20(28)24(3)22(26)29)16(12-27)18(30-21)11-25-7-6-15-8-14(9-23)4-5-17(15)25/h4-8,12-13H,10-11H2,1-3H3
InChIKeyLORPBTAXLKUYQI-UHFFFAOYSA-N
XLogP3.10
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile?
The IUPAC name of 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile (CID 89257586) is 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile?
The canonical SMILES for 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile is CC(C)Cn1c(=O)n(C)c(=O)c2c(C=O)c(Cn3ccc4cc(C#N)ccc43)sc21.
What is the InChIKey of 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile?
The InChIKey is LORPBTAXLKUYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13(2)10-26-21-19(20(28)24(3)22(26)29)16(12-27)18(30-21)11-25-7-6-15-8-14(9-23)4-5-17(15)25/h4-8,12-13H,10-11H2,1-3H3.
What are the key properties of 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile?
1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-formyl-3-methyl-1-(2-methylpropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]indole-5-carbonitrile is sourced from PubChem (CID 89257586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).