3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid

C13H18BrNO3S2 — CID 66137813

IUPAC3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSC(C)CC(=O)O
InChIInChI=1S/C13H18BrNO3S2/c1-3-15(7-10-4-5-11(14)20-10)12(16)8-19-9(2)6-13(17)18/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyAUAPXASNWBXFKI-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.46
Rot. Bonds8

About 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66137813) has the molecular formula C13H18BrNO3S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66137813
Molecular FormulaC13H18BrNO3S2
Molecular Weight380.33 g/mol
Exact Mass378.99
IUPAC Name3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSC(C)CC(=O)O
InChIInChI=1S/C13H18BrNO3S2/c1-3-15(7-10-4-5-11(14)20-10)12(16)8-19-9(2)6-13(17)18/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyAUAPXASNWBXFKI-UHFFFAOYSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682097
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114964
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66222934
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide
CID 42938478
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid (CID 66137813) is 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid is CCN(Cc1ccc(Br)s1)C(=O)CSC(C)CC(=O)O.
What is the InChIKey of 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is AUAPXASNWBXFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S2/c1-3-15(7-10-4-5-11(14)20-10)12(16)8-19-9(2)6-13(17)18/h4-5,9H,3,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 380.33 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66137813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).