4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide

C12H17ClN2O2S — CID 108573245

IUPAC4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide
SMILESO=C(CCCCl)NCCNC(=O)Cc1cccs1
InChIInChI=1S/C12H17ClN2O2S/c13-5-1-4-11(16)14-6-7-15-12(17)9-10-3-2-8-18-10/h2-3,8H,1,4-7,9H2,(H,14,16)(H,15,17)
InChIKeyFVBXIOGLTKDYEI-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.54
Rot. Bonds8

About 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide

4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide (PubChem CID 108573245) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide
PubChem CID108573245
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide
SMILESO=C(CCCCl)NCCNC(=O)Cc1cccs1
InChIInChI=1S/C12H17ClN2O2S/c13-5-1-4-11(16)14-6-7-15-12(17)9-10-3-2-8-18-10/h2-3,8H,1,4-7,9H2,(H,14,16)(H,15,17)
InChIKeyFVBXIOGLTKDYEI-UHFFFAOYSA-N
XLogP1.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chloroacetyl)amino]ethyl]-2-thiophen-2-ylacetamide
CID 108573266
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
N'-(2-chloroacetyl)-2-thiophen-2-ylacetohydrazide
CID 57169097
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
4-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 13185709
N-(3-pyrrol-1-ylpropyl)-2-thiophen-2-ylacetamide
CID 90500614
N-(2-chloroprop-2-enyl)-2-thiophen-2-ylacetamide
CID 115636481
N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]pyridine-4-carboxamide
CID 108542045
2-hydroxy-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]benzamide
CID 47712275
N-(3-azidopropyl)-2-thiophen-2-ylacetamide
CID 55138752
N-(3-pyridin-2-ylpropyl)-2-thiophen-2-ylacetamide
CID 110660977
5-oxo-N-(3-thiophen-2-ylpropyl)hexanamide
CID 144920925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide?
The IUPAC name of 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide (CID 108573245) is 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide is O=C(CCCCl)NCCNC(=O)Cc1cccs1.
What is the InChIKey of 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide?
The InChIKey is FVBXIOGLTKDYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c13-5-1-4-11(16)14-6-7-15-12(17)9-10-3-2-8-18-10/h2-3,8H,1,4-7,9H2,(H,14,16)(H,15,17).
What are the key properties of 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide?
4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide has a molecular weight of 288.80 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide is sourced from PubChem (CID 108573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).