6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid

C14H18BrNO3S — CID 77024820

IUPAC6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
SMILESCC(CCNC(=O)C=Cc1ccc(Br)s1)CCC(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-10(2-7-14(18)19)8-9-16-13(17)6-4-11-3-5-12(15)20-11/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyRDWMOIIGXFYGHZ-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.53
Rot. Bonds8

About 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid

6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid (PubChem CID 77024820) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
PubChem CID77024820
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
SMILESCC(CCNC(=O)C=Cc1ccc(Br)s1)CCC(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-10(2-7-14(18)19)8-9-16-13(17)6-4-11-3-5-12(15)20-11/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyRDWMOIIGXFYGHZ-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
4-methyl-6-(3-pyridin-3-ylprop-2-enoylamino)hexanoic acid
CID 77024850
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
N-(4-bromophenyl)-3-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]propanamide
CID 55977690
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 76858426
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021
5-[(5-bromothiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82010230
3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide
CID 76931706

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid (CID 77024820) is 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid is CC(CCNC(=O)C=Cc1ccc(Br)s1)CCC(=O)O.
What is the InChIKey of 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid?
The InChIKey is RDWMOIIGXFYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-10(2-7-14(18)19)8-9-16-13(17)6-4-11-3-5-12(15)20-11/h3-6,10H,2,7-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid?
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid is sourced from PubChem (CID 77024820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).