1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

C19H22BrN5OS2 — CID 17457412

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1sc2ncnc(NCC(=O)N3CCN(Cc4ccc(Br)s4)CC3)c2c1C
InChIInChI=1S/C19H22BrN5OS2/c1-12-13(2)27-19-17(12)18(22-11-23-19)21-9-16(26)25-7-5-24(6-8-25)10-14-3-4-15(20)28-14/h3-4,11H,5-10H2,1-2H3,(H,21,22,23)
InChIKeyMAPWOUPKIGYSDA-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (PubChem CID 17457412) has the molecular formula C19H22BrN5OS2 and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
PubChem CID17457412
Molecular FormulaC19H22BrN5OS2
Molecular Weight480.46 g/mol
Exact Mass479.04
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1sc2ncnc(NCC(=O)N3CCN(Cc4ccc(Br)s4)CC3)c2c1C
InChIInChI=1S/C19H22BrN5OS2/c1-12-13(2)27-19-17(12)18(22-11-23-19)21-9-16(26)25-7-5-24(6-8-25)10-14-3-4-15(20)28-14/h3-4,11H,5-10H2,1-2H3,(H,21,22,23)
InChIKeyMAPWOUPKIGYSDA-UHFFFAOYSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (CID 17457412) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is Cc1sc2ncnc(NCC(=O)N3CCN(Cc4ccc(Br)s4)CC3)c2c1C.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The InChIKey is MAPWOUPKIGYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5OS2/c1-12-13(2)27-19-17(12)18(22-11-23-19)21-9-16(26)25-7-5-24(6-8-25)10-14-3-4-15(20)28-14/h3-4,11H,5-10H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone has a molecular weight of 480.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is sourced from PubChem (CID 17457412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).