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

C13H19ClN2O3S — CID 82849068

IUPAC5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C13H19ClN2O3S/c1-9(4-3-5-12(17)18)15-13(19)16(2)8-10-6-7-11(14)20-10/h6-7,9H,3-5,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZEVLCLOKBCMTHJ-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.19
Rot. Bonds7

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

5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid (PubChem CID 82849068) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
PubChem CID82849068
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C13H19ClN2O3S/c1-9(4-3-5-12(17)18)15-13(19)16(2)8-10-6-7-11(14)20-10/h6-7,9H,3-5,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZEVLCLOKBCMTHJ-UHFFFAOYSA-N
XLogP3.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122893
1-[(5-chlorothiophen-2-yl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122892
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)urea
CID 51099427

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid (CID 82849068) is 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is ZEVLCLOKBCMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-9(4-3-5-12(17)18)15-13(19)16(2)8-10-6-7-11(14)20-10/h6-7,9H,3-5,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid?
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 318.83 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 82849068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).