3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide

C11H15BrN2OS — CID 82686194

IUPAC3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
SMILESNC(=O)CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H15BrN2OS/c12-10-6-7-8(14-5-4-11(13)15)2-1-3-9(7)16-10/h6,8,14H,1-5H2,(H2,13,15)
InChIKeyNHIJXFCLZFRTIZ-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.35
Rot. Bonds4

About 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide (PubChem CID 82686194) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
PubChem CID82686194
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
SMILESNC(=O)CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H15BrN2OS/c12-10-6-7-8(14-5-4-11(13)15)2-1-3-9(7)16-10/h6,8,14H,1-5H2,(H2,13,15)
InChIKeyNHIJXFCLZFRTIZ-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide (CID 82686194) is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide.
What is the SMILES notation for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The canonical SMILES for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide is NC(=O)CCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
The InChIKey is NHIJXFCLZFRTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c12-10-6-7-8(14-5-4-11(13)15)2-1-3-9(7)16-10/h6,8,14H,1-5H2,(H2,13,15).
What are the key properties of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide?
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide has a molecular weight of 303.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide is sourced from PubChem (CID 82686194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).