ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

C17H22N2O3S — CID 1438890

IUPACethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O3S/c1-2-22-17(21)14-11-15-13(7-10-23-15)19(14)12-16(20)18-8-5-3-4-6-9-18/h7,10-11H,2-6,8-9,12H2,1H3
InChIKeyQISRRAOOORICPE-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438890) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438890
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N1CCCCCC1
InChIInChI=1S/C17H22N2O3S/c1-2-22-17(21)14-11-15-13(7-10-23-15)19(14)12-16(20)18-8-5-3-4-6-9-18/h7,10-11H,2-6,8-9,12H2,1H3
InChIKeyQISRRAOOORICPE-UHFFFAOYSA-N
XLogP3.28
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438921
ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 655865
ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438924
ethyl 4-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438926
ethyl 4-(2-methylpropyl)thieno[3,2-b]pyrrole-5-carboxylate
CID 1438845
ethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-hydroxyindole-2-carboxylate
CID 142737066
(4-ethylthieno[3,2-b]pyrrol-5-yl)-piperidin-1-ylmethanone
CID 6619973
1-phenyl-2-[5-(piperidine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]ethanone
CID 1428087
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46038957
methyl 2-chloro-4-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxylate
CID 53298204
ethyl (3R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93324286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 1438890) is ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)N1CCCCCC1.
What is the InChIKey of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is QISRRAOOORICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-22-17(21)14-11-15-13(7-10-23-15)19(14)12-16(20)18-8-5-3-4-6-9-18/h7,10-11H,2-6,8-9,12H2,1H3.
What are the key properties of ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).