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

C18H18N2O4S — CID 1438858

IUPACethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-24-18(22)15-10-16-14(8-9-25-16)20(15)11-17(21)19-12-4-6-13(23-2)7-5-12/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyRVLZUDQJPJDAGP-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.53
Rot. Bonds6

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

ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438858) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438858
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-24-18(22)15-10-16-14(8-9-25-16)20(15)11-17(21)19-12-4-6-13(23-2)7-5-12/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyRVLZUDQJPJDAGP-UHFFFAOYSA-N
XLogP3.53
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-~{n}-[2-[[4-[[(3~{r})-Pyrrolidin-3-Yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118913652
4-Methyl-~{n}-[2-[[4-(1-Methylpiperidin-4-Yl)oxyphenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118913699
methyl 4-{[ethyl(3-methylphenyl)carbamoyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 16011099
4-Methyl-N-[4-[[4-[(1-Methyl-4-Piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118913697
Methyl trans-4-(4-(2-(ethyl(3-methoxyphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (26)
CID 124155062
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913656
4-methyl-N-[2-[(4-piperidin-3-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913660
4-methyl-N-[2-[[4-(pyrrolidin-3-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913668
4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913669
N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 118913675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 1438858) is ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is RVLZUDQJPJDAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-24-18(22)15-10-16-14(8-9-25-16)20(15)11-17(21)19-12-4-6-13(23-2)7-5-12/h4-10H,3,11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).