5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid

C13H19BrN2O3S — CID 82848749

IUPAC5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H19BrN2O3S/c1-9(4-3-5-12(17)18)15-13(19)16(2)7-11-6-10(14)8-20-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQLCYJMUEOMMWMP-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.30
Rot. Bonds7

About 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid

5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid (PubChem CID 82848749) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
PubChem CID82848749
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H19BrN2O3S/c1-9(4-3-5-12(17)18)15-13(19)16(2)7-11-6-10(14)8-20-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQLCYJMUEOMMWMP-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid with MolForge

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Related Compounds

5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109943
5-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]hexanoic acid
CID 82847767
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid (CID 82848749) is 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is QLCYJMUEOMMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-9(4-3-5-12(17)18)15-13(19)16(2)7-11-6-10(14)8-20-11/h6,8-9H,3-5,7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 363.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 82848749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).