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

C19H19BrN2O4S — CID 53032888

IUPACethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)NCc1cc(Br)ccc1OC
InChIInChI=1S/C19H19BrN2O4S/c1-3-26-19(24)15-9-12-6-7-27-18(12)22(15)11-17(23)21-10-13-8-14(20)4-5-16(13)25-2/h4-9H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyIHUTYIBYCVNAMY-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53032888) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53032888
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Nameethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)NCc1cc(Br)ccc1OC
InChIInChI=1S/C19H19BrN2O4S/c1-3-26-19(24)15-9-12-6-7-27-18(12)22(15)11-17(23)21-10-13-8-14(20)4-5-16(13)25-2/h4-9H,3,10-11H2,1-2H3,(H,21,23)
InChIKeyIHUTYIBYCVNAMY-UHFFFAOYSA-N
XLogP3.97
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

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
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024486
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
ethyl 6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6487721
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetamide
CID 17254242

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53032888) is ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2ccsc2n1CC(=O)NCc1cc(Br)ccc1OC.
What is the InChIKey of ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is IHUTYIBYCVNAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-3-26-19(24)15-9-12-6-7-27-18(12)22(15)11-17(23)21-10-13-8-14(20)4-5-16(13)25-2/h4-9H,3,10-11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 451.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53032888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).