2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C16H16BrN3O2S3 — CID 43056130

IUPAC2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(SCCS(=O)(=O)c3ccc(Br)cc3)nc(N)c2c1C
InChIInChI=1S/C16H16BrN3O2S3/c1-9-10(2)24-15-13(9)14(18)19-16(20-15)23-7-8-25(21,22)12-5-3-11(17)4-6-12/h3-6H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyALDQCIDPCYEDOR-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.22
Rot. Bonds5

About 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 43056130) has the molecular formula C16H16BrN3O2S3 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID43056130
Molecular FormulaC16H16BrN3O2S3
Molecular Weight458.43 g/mol
Exact Mass456.96
IUPAC Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(SCCS(=O)(=O)c3ccc(Br)cc3)nc(N)c2c1C
InChIInChI=1S/C16H16BrN3O2S3/c1-9-10(2)24-15-13(9)14(18)19-16(20-15)23-7-8-25(21,22)12-5-3-11(17)4-6-12/h3-6H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyALDQCIDPCYEDOR-UHFFFAOYSA-N
XLogP4.22
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 43056130) is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(SCCS(=O)(=O)c3ccc(Br)cc3)nc(N)c2c1C.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ALDQCIDPCYEDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S3/c1-9-10(2)24-15-13(9)14(18)19-16(20-15)23-7-8-25(21,22)12-5-3-11(17)4-6-12/h3-6H,7-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 458.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 43056130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).