3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide

C13H19BrN2O2S — CID 71932332

IUPAC3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
SMILESCC(C)NC(=O)CCNC(=O)CCc1cc(Br)cs1
InChIInChI=1S/C13H19BrN2O2S/c1-9(2)16-13(18)5-6-15-12(17)4-3-11-7-10(14)8-19-11/h7-9H,3-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHCTQALJOHQPOEM-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.47
Rot. Bonds7

About 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide

3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide (PubChem CID 71932332) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
PubChem CID71932332
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
SMILESCC(C)NC(=O)CCNC(=O)CCc1cc(Br)cs1
InChIInChI=1S/C13H19BrN2O2S/c1-9(2)16-13(18)5-6-15-12(17)4-3-11-7-10(14)8-19-11/h7-9H,3-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyHCTQALJOHQPOEM-UHFFFAOYSA-N
XLogP2.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide (CID 71932332) is 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide is CC(C)NC(=O)CCNC(=O)CCc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
The InChIKey is HCTQALJOHQPOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-9(2)16-13(18)5-6-15-12(17)4-3-11-7-10(14)8-19-11/h7-9H,3-6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide?
3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide has a molecular weight of 347.28 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide is sourced from PubChem (CID 71932332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).