ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate

C26H30N4O4S — CID 42797470

IUPACethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
SMILESC=C(C)Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C(=O)OCC)cc3)C(C)C2)cc2ccsc21
InChIInChI=1S/C26H30N4O4S/c1-5-34-25(32)19-6-8-21(9-7-19)27-26(33)29-12-11-28(16-18(29)4)23(31)22-14-20-10-13-35-24(20)30(22)15-17(2)3/h6-10,13-14,18H,2,5,11-12,15-16H2,1,3-4H3,(H,27,33)
InChIKeyOURLCAFTKIWGBM-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.83
Rot. Bonds6

About ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 42797470) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID42797470
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nameethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate
SMILESC=C(C)Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C(=O)OCC)cc3)C(C)C2)cc2ccsc21
InChIInChI=1S/C26H30N4O4S/c1-5-34-25(32)19-6-8-21(9-7-19)27-26(33)29-12-11-28(16-18(29)4)23(31)22-14-20-10-13-35-24(20)30(22)15-17(2)3/h6-10,13-14,18H,2,5,11-12,15-16H2,1,3-4H3,(H,27,33)
InChIKeyOURLCAFTKIWGBM-UHFFFAOYSA-N
XLogP4.83
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate 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

(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 42797403
1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 42797400
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93117186
2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42797434
(2S)-N-(4-cyanophenyl)-2-methyl-4-[6-[(2-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117231
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117173
(2S)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117172
(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 93117208
ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate
CID 42876128
1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414906
ethyl 6-[2-(4-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53004727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate (CID 42797470) is ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate is C=C(C)Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C(=O)OCC)cc3)C(C)C2)cc2ccsc21.
What is the InChIKey of ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is OURLCAFTKIWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-34-25(32)19-6-8-21(9-7-19)27-26(33)29-12-11-28(16-18(29)4)23(31)22-14-20-10-13-35-24(20)30(22)15-17(2)3/h6-10,13-14,18H,2,5,11-12,15-16H2,1,3-4H3,(H,27,33).
What are the key properties of ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 494.62 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 42797470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).