3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one

C18H21N3O2S — CID 4651199

IUPAC3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one
SMILESCC1(C)CC(=O)c2cc3c(N)c(C(=O)N4CCCC4)sc3nc2C1
InChIInChI=1S/C18H21N3O2S/c1-18(2)8-12-10(13(22)9-18)7-11-14(19)15(24-16(11)20-12)17(23)21-5-3-4-6-21/h7H,3-6,8-9,19H2,1-2H3
InChIKeyWCXKPCZDZWHLFP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.27
Rot. Bonds1

About 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one

3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one (PubChem CID 4651199) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one.

Molecular Properties

Compound Name3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one
PubChem CID4651199
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one
SMILESCC1(C)CC(=O)c2cc3c(N)c(C(=O)N4CCCC4)sc3nc2C1
InChIInChI=1S/C18H21N3O2S/c1-18(2)8-12-10(13(22)9-18)7-11-14(19)15(24-16(11)20-12)17(23)21-5-3-4-6-21/h7H,3-6,8-9,19H2,1-2H3
InChIKeyWCXKPCZDZWHLFP-UHFFFAOYSA-N
XLogP3.27
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one?
The IUPAC name of 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one (CID 4651199) is 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one.
What is the SMILES notation for 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one?
The canonical SMILES for 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one is CC1(C)CC(=O)c2cc3c(N)c(C(=O)N4CCCC4)sc3nc2C1.
What is the InChIKey of 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one?
The InChIKey is WCXKPCZDZWHLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-18(2)8-12-10(13(22)9-18)7-11-14(19)15(24-16(11)20-12)17(23)21-5-3-4-6-21/h7H,3-6,8-9,19H2,1-2H3.
What are the key properties of 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one?
3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one has a molecular weight of 343.45 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7,7-dimethyl-2-(pyrrolidine-1-carbonyl)-6,8-dihydrothieno[2,3-b]quinolin-5-one is sourced from PubChem (CID 4651199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).