3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one

C18H22Br2N2O2S2 — CID 70926054

IUPAC3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one
SMILESNCCCCN(CCC(=O)c1ccc(Br)s1)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H22Br2N2O2S2/c19-17-5-3-15(25-17)13(23)7-11-22(10-2-1-9-21)12-8-14(24)16-4-6-18(20)26-16/h3-6H,1-2,7-12,21H2
InChIKeyXGDAXCUGLHEZBB-UHFFFAOYSA-N
MW522.33 g/mol
LogP5.22
Rot. Bonds12

About 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one

3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one (PubChem CID 70926054) has the molecular formula C18H22Br2N2O2S2 and a molecular weight of 522.33 g/mol. Its IUPAC name is 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one
PubChem CID70926054
Molecular FormulaC18H22Br2N2O2S2
Molecular Weight522.33 g/mol
Exact Mass519.95
IUPAC Name3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one
SMILESNCCCCN(CCC(=O)c1ccc(Br)s1)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H22Br2N2O2S2/c19-17-5-3-15(25-17)13(23)7-11-22(10-2-1-9-21)12-8-14(24)16-4-6-18(20)26-16/h3-6H,1-2,7-12,21H2
InChIKeyXGDAXCUGLHEZBB-UHFFFAOYSA-N
XLogP5.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one (CID 70926054) is 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one is NCCCCN(CCC(=O)c1ccc(Br)s1)CCC(=O)c1ccc(Br)s1.
What is the InChIKey of 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The InChIKey is XGDAXCUGLHEZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O2S2/c19-17-5-3-15(25-17)13(23)7-11-22(10-2-1-9-21)12-8-14(24)16-4-6-18(20)26-16/h3-6H,1-2,7-12,21H2.
What are the key properties of 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one?
3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one has a molecular weight of 522.33 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-aminobutyl-[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-1-(5-bromothiophen-2-yl)propan-1-one is sourced from PubChem (CID 70926054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).