ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

C17H15ClN2O3S — CID 53004727

IUPACethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-2-23-17(22)14-9-11-7-8-24-16(11)20(14)10-15(21)19-13-5-3-12(18)4-6-13/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyUNDSAGWKXLOBPL-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.17
Rot. Bonds5

About ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53004727) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53004727
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Nameethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-2-23-17(22)14-9-11-7-8-24-16(11)20(14)10-15(21)19-13-5-3-12(18)4-6-13/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyUNDSAGWKXLOBPL-UHFFFAOYSA-N
XLogP4.17
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024486
ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143
ethyl 6-[2-(cyclopropylamino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032969
propan-2-yl 6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032898
ethyl 6-[2-(2-benzoylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53056601
ethyl 6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032978
ethyl 6-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53056603
ethyl 6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6487721
ethyl 6-methylthieno[2,3-b]pyrrole-5-carboxylate
CID 118913719
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 1438726
methyl 6-[2-(2-methoxycarbonylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024496

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53004727) is ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is UNDSAGWKXLOBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-2-23-17(22)14-9-11-7-8-24-16(11)20(14)10-15(21)19-13-5-3-12(18)4-6-13/h3-9H,2,10H2,1H3,(H,19,21).
What are the key properties of ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 362.84 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53004727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).