2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one

C34H27BrN6O2S3 — CID 166186020

About 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one

2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one (PubChem CID 166186020) has the molecular formula C34H27BrN6O2S3 and a molecular weight of 727.74 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one
• PubChem CID: 166186020
• Molecular Formula: C34H27BrN6O2S3
• Molecular Weight: 727.74 g/mol
• Exact Mass: 726.05
• IUPAC Name: 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one
• SMILES: Cc1sc2nc(CSc3ccc(Br)cc3)nc(Sc3nc4ccccc4c(=O)n3-c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1C
• InChI: InChI=1S/C34H27BrN6O2S3/c1-19-21(3)45-30-28(19)31(38-27(37-30)18-44-24-16-14-22(35)15-17-24)46-34-36-26-13-9-8-12-25(26)32(42)40(34)29-20(2)39(4)41(33(29)43)23-10-6-5-7-11-23/h5-17H,18H2,1-4H3
• InChIKey: HTJOKUIAKOCYGD-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 87.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.74
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?

The IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one (CID 166186020) is 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one.

What is the SMILES notation for 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?

The canonical SMILES for 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one is Cc1sc2nc(CSc3ccc(Br)cc3)nc(Sc3nc4ccccc4c(=O)n3-c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1C.

What is the InChIKey of 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?

The InChIKey is HTJOKUIAKOCYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN6O2S3/c1-19-21(3)45-30-28(19)31(38-27(37-30)18-44-24-16-14-22(35)15-17-24)46-34-36-26-13-9-8-12-25(26)32(42)40(34)29-20(2)39(4)41(33(29)43)23-10-6-5-7-11-23/h5-17H,18H2,1-4H3.

What are the key properties of 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one?

2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one has a molecular weight of 727.74 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-bromophenyl)sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 166186020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).