6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid

C13H18ClNO3S2 — CID 43170042

IUPAC6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c14-11-6-5-10(20-11)8-19-9-12(16)15-7-3-1-2-4-13(17)18/h5-6H,1-4,7-9H2,(H,15,16)(H,17,18)
InChIKeyJIDPGBFTONZCBX-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.40
Rot. Bonds10

About 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid

6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 43170042) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID43170042
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC Name6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C13H18ClNO3S2/c14-11-6-5-10(20-11)8-19-9-12(16)15-7-3-1-2-4-13(17)18/h5-6H,1-4,7-9H2,(H,15,16)(H,17,18)
InChIKeyJIDPGBFTONZCBX-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

2-Acetamido-3-(5-chlorothiophen-2-yl)propanoic acid
CID 15282239
2-[3-(5-Chlorothiophen-2-yl)propanoylamino]-4,4,4-trifluorobutanoic acid
CID 121878022
2-[3-(4-Chlorothiophen-2-yl)propanoylamino]-4,4,4-trifluorobutanoic acid
CID 121878375
2-[[2-(5-Chlorothiophen-2-yl)acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 121915191
2-[[2-(5-Chlorothiophen-2-yl)acetyl]amino]-3-fluoropropanoic acid
CID 121945031
2-[3-(4-Chlorothiophen-2-yl)propanoylamino]-3-fluoropropanoic acid
CID 121945589
2-[3-(5-Chlorothiophen-2-yl)propanoylamino]-3-fluoropropanoic acid
CID 121945898
2-[3-(5-Chlorothiophen-2-yl)propanoylamino]-4,4-difluorobutanoic acid
CID 121955788
2-[3-(4-Chlorothiophen-2-yl)propanoylamino]-4,4-difluorobutanoic acid
CID 121956084
2-[[2-(5-Chlorothiophen-2-yl)acetyl]amino]-4,4-difluorobutanoic acid
CID 121956598
6-[[2-(4-Chlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 4267902
6-[[2-(2,6-Dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 18707422

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 43170042) is 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSCc1ccc(Cl)s1.
What is the InChIKey of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is JIDPGBFTONZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c14-11-6-5-10(20-11)8-19-9-12(16)15-7-3-1-2-4-13(17)18/h5-6H,1-4,7-9H2,(H,15,16)(H,17,18).
What are the key properties of 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 335.88 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).