2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone

C13H17Br2NOS — CID 55002081

IUPAC2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESCC(C)CN(CC(=O)c1cc(Br)sc1Br)C1CC1
InChIInChI=1S/C13H17Br2NOS/c1-8(2)6-16(9-3-4-9)7-11(17)10-5-12(14)18-13(10)15/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyIPTOLGJXTFZECA-UHFFFAOYSA-N
MW395.16 g/mol
LogP4.58
Rot. Bonds6

About 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone

2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 55002081) has the molecular formula C13H17Br2NOS and a molecular weight of 395.16 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID55002081
Molecular FormulaC13H17Br2NOS
Molecular Weight395.16 g/mol
Exact Mass392.94
IUPAC Name2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESCC(C)CN(CC(=O)c1cc(Br)sc1Br)C1CC1
InChIInChI=1S/C13H17Br2NOS/c1-8(2)6-16(9-3-4-9)7-11(17)10-5-12(14)18-13(10)15/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyIPTOLGJXTFZECA-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone (CID 55002081) is 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone is CC(C)CN(CC(=O)c1cc(Br)sc1Br)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is IPTOLGJXTFZECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NOS/c1-8(2)6-16(9-3-4-9)7-11(17)10-5-12(14)18-13(10)15/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone?
2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 395.16 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-methylpropyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 55002081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).