4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

C17H25N3O2S — CID 71927936

IUPAC4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCC1CN(C(=O)CN2C(=O)CCCc3sccc32)CC1N(C)C
InChIInChI=1S/C17H25N3O2S/c1-12-9-19(10-14(12)18(2)3)17(22)11-20-13-7-8-23-15(13)5-4-6-16(20)21/h7-8,12,14H,4-6,9-11H2,1-3H3
InChIKeyWTEWGLNPQJMSIL-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.83
Rot. Bonds3

About 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one

4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 71927936) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID71927936
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCC1CN(C(=O)CN2C(=O)CCCc3sccc32)CC1N(C)C
InChIInChI=1S/C17H25N3O2S/c1-12-9-19(10-14(12)18(2)3)17(22)11-20-13-7-8-23-15(13)5-4-6-16(20)21/h7-8,12,14H,4-6,9-11H2,1-3H3
InChIKeyWTEWGLNPQJMSIL-UHFFFAOYSA-N
XLogP1.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 71927875
3-[2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 96512972
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748455
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
CID 97024370
4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63747928
2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933
1-[2-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 96513038
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 96513072
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 97024362
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]pentane-1,4-dione
CID 81463828
4-(2,2-diethoxyethyl)-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63748983
2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
CID 81464952

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 71927936) is 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.
What is the SMILES notation for 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is CC1CN(C(=O)CN2C(=O)CCCc3sccc32)CC1N(C)C.
What is the InChIKey of 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is WTEWGLNPQJMSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12-9-19(10-14(12)18(2)3)17(22)11-20-13-7-8-23-15(13)5-4-6-16(20)21/h7-8,12,14H,4-6,9-11H2,1-3H3.
What are the key properties of 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 335.47 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 71927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).