[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone

C22H29N3O2S — CID 136513503

IUPAC[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCc1c(C(=O)N2CC(C)C(C)C2)sc2ncc(C(=O)N3CC(C)C(C)C3)cc12
InChIInChI=1S/C22H29N3O2S/c1-12-8-24(9-13(12)2)21(26)17-6-18-16(5)19(28-20(18)23-7-17)22(27)25-10-14(3)15(4)11-25/h6-7,12-15H,8-11H2,1-5H3
InChIKeyKCVOUKPPUPDHNE-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.06
Rot. Bonds2

About [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone

[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 136513503) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID136513503
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCc1c(C(=O)N2CC(C)C(C)C2)sc2ncc(C(=O)N3CC(C)C(C)C3)cc12
InChIInChI=1S/C22H29N3O2S/c1-12-8-24(9-13(12)2)21(26)17-6-18-16(5)19(28-20(18)23-7-17)22(27)25-10-14(3)15(4)11-25/h6-7,12-15H,8-11H2,1-5H3
InChIKeyKCVOUKPPUPDHNE-UHFFFAOYSA-N
XLogP4.06
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 47150631
1-[3-methyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]thieno[2,3-b]pyridin-5-yl]ethanone
CID 30902917
(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112165
(3-hydroxyazetidin-1-yl)-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 55178781
(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
6-(3,4-dimethylpyrrolidine-1-carbonyl)pyridine-3-carbothioamide
CID 79181657
6-(3,5-dimethylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4085132
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
(3S,4S)-4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 128984202

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone (CID 136513503) is [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone is Cc1c(C(=O)N2CC(C)C(C)C2)sc2ncc(C(=O)N3CC(C)C(C)C3)cc12.
What is the InChIKey of [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is KCVOUKPPUPDHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-12-8-24(9-13(12)2)21(26)17-6-18-16(5)19(28-20(18)23-7-17)22(27)25-10-14(3)15(4)11-25/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone?
[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 399.56 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-methylthieno[2,3-b]pyridin-5-yl]-(3,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 136513503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).