1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone

C21H22N2O3S — CID 110829984

IUPAC1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(Cc2cccs2)c2ncccc2C)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-15-6-4-10-22-21(15)23(13-17-7-5-11-27-17)14-18(24)16-8-9-19(25-2)20(12-16)26-3/h4-12H,13-14H2,1-3H3
InChIKeyIMMKVAMCLRPHBI-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.36
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone

1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone (PubChem CID 110829984) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
PubChem CID110829984
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(Cc2cccs2)c2ncccc2C)cc1OC
InChIInChI=1S/C21H22N2O3S/c1-15-6-4-10-22-21(15)23(13-17-7-5-11-27-17)14-18(24)16-8-9-19(25-2)20(12-16)26-3/h4-12H,13-14H2,1-3H3
InChIKeyIMMKVAMCLRPHBI-UHFFFAOYSA-N
XLogP4.36
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-[2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]acetyl]benzenesulfonamide
CID 110827923
2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829020
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone
CID 110829710
3,5,6-trimethyl-N-(3-methyl-2-pyridinyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 35572978
[3-(3,4-dimethoxyphenyl)-3-oxopropyl] N-amino-N-(thiophen-2-ylmethyl)carbamimidothioate
CID 143423474
N-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 1153883
1-(3,4-dimethylphenyl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
CID 79485875
3-methoxy-4-(1,3-thiazol-4-ylmethoxy)-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31842603
N-(furan-3-ylmethyl)-3,4-dimethoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 90583211
3-(3-chlorophenyl)-1-(3-methyl-2-pyridinyl)-1-(thiophen-2-ylmethyl)urea
CID 17013664
N-[(2-methoxyphenyl)methyl]-6-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 31119902
2-[ethyl(thiophen-2-ylmethyl)amino]-1-(4-methoxyphenyl)ethanone
CID 62035966

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone (CID 110829984) is 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone is COc1ccc(C(=O)CN(Cc2cccs2)c2ncccc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
The InChIKey is IMMKVAMCLRPHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-6-4-10-22-21(15)23(13-17-7-5-11-27-17)14-18(24)16-8-9-19(25-2)20(12-16)26-3/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone?
1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone has a molecular weight of 382.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(3-methyl-2-pyridinyl)-(thiophen-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 110829984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).