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

C18H27N3O2S — CID 71927875

IUPAC4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCC1CN(C(=O)CN2C(=O)CCCc3sccc32)CC1N(C)C
InChIInChI=1S/C18H27N3O2S/c1-4-13-10-20(11-15(13)19(2)3)18(23)12-21-14-8-9-24-16(14)6-5-7-17(21)22/h8-9,13,15H,4-7,10-12H2,1-3H3
InChIKeyZNLFVKNZDIKRER-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.22
Rot. Bonds4

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

4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (PubChem CID 71927875) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
PubChem CID71927875
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
SMILESCCC1CN(C(=O)CN2C(=O)CCCc3sccc32)CC1N(C)C
InChIInChI=1S/C18H27N3O2S/c1-4-13-10-20(11-15(13)19(2)3)18(23)12-21-14-8-9-24-16(14)6-5-7-17(21)22/h8-9,13,15H,4-7,10-12H2,1-3H3
InChIKeyZNLFVKNZDIKRER-UHFFFAOYSA-N
XLogP2.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The IUPAC name of 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one (CID 71927875) is 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-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-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The canonical SMILES for 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is CCC1CN(C(=O)CN2C(=O)CCCc3sccc32)CC1N(C)C.
What is the InChIKey of 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
The InChIKey is ZNLFVKNZDIKRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-13-10-20(11-15(13)19(2)3)18(23)12-21-14-8-9-24-16(14)6-5-7-17(21)22/h8-9,13,15H,4-7,10-12H2,1-3H3.
What are the key properties of 4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one?
4-[2-[3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one has a molecular weight of 349.50 g/mol, XLogP of 2.22, 4 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-ethylpyrrolidin-1-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one is sourced from PubChem (CID 71927875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).