[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

C22H26N2O4S — CID 645010

IUPAC[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCC(C)(C)NC(=O)C(OC(=O)c1cc2sccc2n1C)c1ccc(OC)cc1
InChIInChI=1S/C22H26N2O4S/c1-6-22(2,3)23-20(25)19(14-7-9-15(27-5)10-8-14)28-21(26)17-13-18-16(24(17)4)11-12-29-18/h7-13,19H,6H2,1-5H3,(H,23,25)
InChIKeyRSNMTGNXYKGJHK-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.45
Rot. Bonds7

About [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 645010) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID645010
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCC(C)(C)NC(=O)C(OC(=O)c1cc2sccc2n1C)c1ccc(OC)cc1
InChIInChI=1S/C22H26N2O4S/c1-6-22(2,3)23-20(25)19(14-7-9-15(27-5)10-8-14)28-21(26)17-13-18-16(24(17)4)11-12-29-18/h7-13,19H,6H2,1-5H3,(H,23,25)
InChIKeyRSNMTGNXYKGJHK-UHFFFAOYSA-N
XLogP4.45
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
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-pyrrolidin-3-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118913747
4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 118918181
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-ethyl ester
CID 645526
4-[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl]-2-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 645743

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 645010) is [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is CCC(C)(C)NC(=O)C(OC(=O)c1cc2sccc2n1C)c1ccc(OC)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is RSNMTGNXYKGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-6-22(2,3)23-20(25)19(14-7-9-15(27-5)10-8-14)28-21(26)17-13-18-16(24(17)4)11-12-29-18/h7-13,19H,6H2,1-5H3,(H,23,25).
What are the key properties of [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 645010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).