2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C37H30BrN5O2S3 — CID 166353482

About 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 166353482) has the molecular formula C37H30BrN5O2S3 and a molecular weight of 752.79 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
• PubChem CID: 166353482
• Molecular Formula: C37H30BrN5O2S3
• Molecular Weight: 752.79 g/mol
• Exact Mass: 751.07
• IUPAC Name: 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
• SMILES: COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1Sc1nc(CSc2ccc(Br)cc2)nc2sc(C)c(C)c12
• InChI: InChI=1S/C37H30BrN5O2S3/c1-23-24(2)47-35-34(23)36(40-32(39-35)22-46-27-19-17-26(38)18-20-27)48-37-42-41-33(43(37)29-14-8-10-16-31(29)44-3)21-45-30-15-9-7-13-28(30)25-11-5-4-6-12-25/h4-20H,21-22H2,1-3H3
• InChIKey: KKNIQWWYYDEQPP-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 74.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?

The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 166353482) is 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?

The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1Sc1nc(CSc2ccc(Br)cc2)nc2sc(C)c(C)c12.

What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?

The InChIKey is KKNIQWWYYDEQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BrN5O2S3/c1-23-24(2)47-35-34(23)36(40-32(39-35)22-46-27-19-17-26(38)18-20-27)48-37-42-41-33(43(37)29-14-8-10-16-31(29)44-3)21-45-30-15-9-7-13-28(30)25-11-5-4-6-12-25/h4-20H,21-22H2,1-3H3.

What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?

2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 752.79 g/mol, XLogP of 10.35, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 166353482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).