4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile

C20H17N5O3S — CID 69369845

IUPAC4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc(OC)c(-c2nc(-n3ccnc3)c3c(C)c(C#N)sc3n2)cc1OC
InChIInChI=1S/C20H17N5O3S/c1-11-16(9-21)29-20-17(11)19(25-6-5-22-10-25)23-18(24-20)12-7-14(27-3)15(28-4)8-13(12)26-2/h5-8,10H,1-4H3
InChIKeyQTCCUPCFILLHHY-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.75
Rot. Bonds5

About 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile

4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 69369845) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
PubChem CID69369845
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc(OC)c(-c2nc(-n3ccnc3)c3c(C)c(C#N)sc3n2)cc1OC
InChIInChI=1S/C20H17N5O3S/c1-11-16(9-21)29-20-17(11)19(25-6-5-22-10-25)23-18(24-20)12-7-14(27-3)15(28-4)8-13(12)26-2/h5-8,10H,1-4H3
InChIKeyQTCCUPCFILLHHY-UHFFFAOYSA-N
XLogP3.75
TPSA95.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile (CID 69369845) is 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile is COc1cc(OC)c(-c2nc(-n3ccnc3)c3c(C)c(C#N)sc3n2)cc1OC.
What is the InChIKey of 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QTCCUPCFILLHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-11-16(9-21)29-20-17(11)19(25-6-5-22-10-25)23-18(24-20)12-7-14(27-3)15(28-4)8-13(12)26-2/h5-8,10H,1-4H3.
What are the key properties of 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile?
4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 407.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-5-methyl-2-(2,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 69369845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).