2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone

C17H19NO2S — CID 62036851

IUPAC2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN(Cc2ccsc2)C2CC2)cc1
InChIInChI=1S/C17H19NO2S/c1-20-16-6-2-14(3-7-16)17(19)11-18(15-4-5-15)10-13-8-9-21-12-13/h2-3,6-9,12,15H,4-5,10-11H2,1H3
InChIKeyLLNHUFVLLHRVRX-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.60
Rot. Bonds7

About 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone

2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone (PubChem CID 62036851) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone
PubChem CID62036851
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CN(Cc2ccsc2)C2CC2)cc1
InChIInChI=1S/C17H19NO2S/c1-20-16-6-2-14(3-7-16)17(19)11-18(15-4-5-15)10-13-8-9-21-12-13/h2-3,6-9,12,15H,4-5,10-11H2,1H3
InChIKeyLLNHUFVLLHRVRX-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
CID 62036459
2-[cyclopropyl(cyclopropylmethyl)amino]-1-(4-methoxyphenyl)ethanone
CID 64522569
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(5-ethylthiophen-2-yl)ethanone
CID 62036265
2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetamide
CID 47288219
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(2,6-difluorophenyl)ethanone
CID 62036847
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-methyl-N-phenylacetamide
CID 60516192
N'-acetyl-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetohydrazide
CID 8770707
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 60516285
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
methyl 4-[[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetyl]amino]benzoate
CID 8770093
(E)-4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 62342528
4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940728

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone (CID 62036851) is 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CN(Cc2ccsc2)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone?
The InChIKey is LLNHUFVLLHRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-16-6-2-14(3-7-16)17(19)11-18(15-4-5-15)10-13-8-9-21-12-13/h2-3,6-9,12,15H,4-5,10-11H2,1H3.
What are the key properties of 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone?
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone has a molecular weight of 301.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(thiophen-3-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 62036851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).