ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate

C22H25N3O3S — CID 46353257

IUPACethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3ncccc3c2-n2c(C)ccc2C)CC1
InChIInChI=1S/C22H25N3O3S/c1-4-28-22(27)16-9-12-24(13-10-16)21(26)19-18(25-14(2)7-8-15(25)3)17-6-5-11-23-20(17)29-19/h5-8,11,16H,4,9-10,12-13H2,1-3H3
InChIKeyBOFAPQWQZNGRAG-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.12
Rot. Bonds4

About ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 46353257) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
PubChem CID46353257
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc3ncccc3c2-n2c(C)ccc2C)CC1
InChIInChI=1S/C22H25N3O3S/c1-4-28-22(27)16-9-12-24(13-10-16)21(26)19-18(25-14(2)7-8-15(25)3)17-6-5-11-23-20(17)29-19/h5-8,11,16H,4,9-10,12-13H2,1-3H3
InChIKeyBOFAPQWQZNGRAG-UHFFFAOYSA-N
XLogP4.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46353263
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
pyrrolidin-1-yl-(3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
CID 22577871
ethyl 1-(2-propylsulfanylpyridine-3-carbonyl)piperidine-4-carboxylate
CID 44760758
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 78806429
N-[(4-chlorophenyl)methyl]-3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 46353252
3-(2,5-dimethylpyrrol-1-yl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 46353286
ethyl 1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylate
CID 39080805
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
ethyl 1-[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 5144922
ethyl 1-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 2326599

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate (CID 46353257) is ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2sc3ncccc3c2-n2c(C)ccc2C)CC1.
What is the InChIKey of ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is BOFAPQWQZNGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-28-22(27)16-9-12-24(13-10-16)21(26)19-18(25-14(2)7-8-15(25)3)17-6-5-11-23-20(17)29-19/h5-8,11,16H,4,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,5-dimethylpyrrol-1-yl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).