4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine

C18H10BrN5S — CID 982637

IUPAC4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine
SMILESBrc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIInChI=1S/C18H10BrN5S/c19-12-7-5-11(6-8-12)13-9-25-18-16(13)17(20-10-21-18)24-15-4-2-1-3-14(15)22-23-24/h1-10H
InChIKeyLVVAKSBUEOTAAX-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.85
Rot. Bonds2

About 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine

4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine (PubChem CID 982637) has the molecular formula C18H10BrN5S and a molecular weight of 408.28 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine
PubChem CID982637
Molecular FormulaC18H10BrN5S
Molecular Weight408.28 g/mol
Exact Mass406.98
IUPAC Name4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine
SMILESBrc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIInChI=1S/C18H10BrN5S/c19-12-7-5-11(6-8-12)13-9-25-18-16(13)17(20-10-21-18)24-15-4-2-1-3-14(15)22-23-24/h1-10H
InChIKeyLVVAKSBUEOTAAX-UHFFFAOYSA-N
XLogP4.85
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Benzotriazol-1-yl)thieno[2,3-d]pyrimidine
CID 2469161
4-(5,6-Dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 705301
4-(1-Benzotriazolyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 678368
4-(Benzimidazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1069561
4-(5,6-Dimethyl-1-benzimidazolyl)-5-phenylthieno[2,3-d]pyrimidine
CID 1190256
4-(1H-1,2,3-benzotriazol-1-yl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
CID 1537164
4-Benzoimidazol-1-yl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine
CID 832425
G 1697
CID 753622
4-Benzotriazolyl-5-(4-methylphenyl)thiopheno[2,3-d]pyrimidine
CID 675453
4-(Benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700876
4-(1H-benzimidazol-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 704132
4-(5,6-dimethyl-1H-benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 705836

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine (CID 982637) is 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine is Brc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is LVVAKSBUEOTAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN5S/c19-12-7-5-11(6-8-12)13-9-25-18-16(13)17(20-10-21-18)24-15-4-2-1-3-14(15)22-23-24/h1-10H.
What are the key properties of 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine?
4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 408.28 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 982637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).