4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine

C21H16N4S — CID 1190256

IUPAC4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C
InChIInChI=1S/C21H16N4S/c1-13-8-17-18(9-14(13)2)25(12-24-17)20-19-16(15-6-4-3-5-7-15)10-26-21(19)23-11-22-20/h3-12H,1-2H3
InChIKeyJQSJRYIIMMVOBB-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.31
Rot. Bonds2

About 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine

4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 1190256) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID1190256
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C
InChIInChI=1S/C21H16N4S/c1-13-8-17-18(9-14(13)2)25(12-24-17)20-19-16(15-6-4-3-5-7-15)10-26-21(19)23-11-22-20/h3-12H,1-2H3
InChIKeyJQSJRYIIMMVOBB-UHFFFAOYSA-N
XLogP5.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine (CID 1190256) is 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine is Cc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C.
What is the InChIKey of 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is JQSJRYIIMMVOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-13-8-17-18(9-14(13)2)25(12-24-17)20-19-16(15-6-4-3-5-7-15)10-26-21(19)23-11-22-20/h3-12H,1-2H3.
What are the key properties of 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine?
4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 356.45 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylbenzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1190256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).