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

C17H15ClN2O3S — CID 53024486

IUPACethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-2-23-17(22)14-8-11-6-7-24-16(11)20(14)10-15(21)19-13-5-3-4-12(18)9-13/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeySGXCMRSORVTZMK-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.17
Rot. Bonds5

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

ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53024486) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53024486
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Nameethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-2-23-17(22)14-8-11-6-7-24-16(11)20(14)10-15(21)19-13-5-3-4-12(18)9-13/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeySGXCMRSORVTZMK-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-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53004727
ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143
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
methyl 6-[2-(2-methoxycarbonylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024496
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032888
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
N-(3-chlorophenyl)-2-(2-thiophen-2-ylimidazol-1-yl)acetamide
CID 115917971
N-(3-chlorophenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 15991917
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53024486) is ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is SGXCMRSORVTZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-2-23-17(22)14-8-11-6-7-24-16(11)20(14)10-15(21)19-13-5-3-4-12(18)9-13/h3-9H,2,10H2,1H3,(H,19,21).
What are the key properties of ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
ethyl 6-[2-(3-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-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53024486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).