4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C16H26N2OS — CID 119542487

IUPAC4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCN(C(=O)CCCc2cc(C)sc2C)C1
InChIInChI=1S/C16H26N2OS/c1-12-9-15(13(2)20-12)5-4-6-16(19)18-8-7-14(11-18)10-17-3/h9,14,17H,4-8,10-11H2,1-3H3
InChIKeySRVUFEQGFTZODK-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.76
Rot. Bonds6

About 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119542487) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119542487
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCN(C(=O)CCCc2cc(C)sc2C)C1
InChIInChI=1S/C16H26N2OS/c1-12-9-15(13(2)20-12)5-4-6-16(19)18-8-7-14(11-18)10-17-3/h9,14,17H,4-8,10-11H2,1-3H3
InChIKeySRVUFEQGFTZODK-UHFFFAOYSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119648458
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129008279
4-(3,4-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119397212
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119355635
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119542324
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097
(3aS,6aR)-2-[4-(2,5-dimethylthiophen-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682935

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119542487) is 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNCC1CCN(C(=O)CCCc2cc(C)sc2C)C1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is SRVUFEQGFTZODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12-9-15(13(2)20-12)5-4-6-16(19)18-8-7-14(11-18)10-17-3/h9,14,17H,4-8,10-11H2,1-3H3.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 294.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119542487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).