ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate

C11H16ClNO2S — CID 79427598

IUPACethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNO2S/c1-2-15-11(14)4-3-5-13-7-10-6-9(12)8-16-10/h6,8,13H,2-5,7H2,1H3
InChIKeyNJVUNBYRWWTIOG-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate

ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate (PubChem CID 79427598) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
PubChem CID79427598
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Nameethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNO2S/c1-2-15-11(14)4-3-5-13-7-10-6-9(12)8-16-10/h6,8,13H,2-5,7H2,1H3
InChIKeyNJVUNBYRWWTIOG-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate
CID 60696105
N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 79419396
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
2-[(4-chlorothiophen-2-yl)methylamino]-N-ethyl-N-methylacetamide
CID 107166864
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
CID 79419998
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol
CID 79426831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate (CID 79427598) is ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate is CCOC(=O)CCCNCc1cc(Cl)cs1.
What is the InChIKey of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate?
The InChIKey is NJVUNBYRWWTIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-2-15-11(14)4-3-5-13-7-10-6-9(12)8-16-10/h6,8,13H,2-5,7H2,1H3.
What are the key properties of ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate?
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate has a molecular weight of 261.77 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate is sourced from PubChem (CID 79427598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).