2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide

C27H32N2O2S — CID 149114226

IUPAC2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
SMILESC=CC1CCC(CC(=O)c2cc3sccc3n2CC(=O)N(CC)c2cccc(C)c2)CC1
InChIInChI=1S/C27H32N2O2S/c1-4-20-9-11-21(12-10-20)16-25(30)24-17-26-23(13-14-32-26)29(24)18-27(31)28(5-2)22-8-6-7-19(3)15-22/h4,6-8,13-15,17,20-21H,1,5,9-12,16,18H2,2-3H3
InChIKeyABOPEWSMAIRHOM-UHFFFAOYSA-N
MW448.63 g/mol
LogP6.63
Rot. Bonds8

About 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide

2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide (PubChem CID 149114226) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
PubChem CID149114226
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
SMILESC=CC1CCC(CC(=O)c2cc3sccc3n2CC(=O)N(CC)c2cccc(C)c2)CC1
InChIInChI=1S/C27H32N2O2S/c1-4-20-9-11-21(12-10-20)16-25(30)24-17-26-23(13-14-32-26)29(24)18-27(31)28(5-2)22-8-6-7-19(3)15-22/h4,6-8,13-15,17,20-21H,1,5,9-12,16,18H2,2-3H3
InChIKeyABOPEWSMAIRHOM-UHFFFAOYSA-N
XLogP6.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 147752050
tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 152830614
ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 146724396
methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
CID 157362536
methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 146861350
N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
CID 145220187
6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 147086465
4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 163434733
4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146521305
4-[2-(N,3-diethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 151158966
4-[[4-[2-(N-ethyl-4-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146521302
N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552236

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide (CID 149114226) is 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide is C=CC1CCC(CC(=O)c2cc3sccc3n2CC(=O)N(CC)c2cccc(C)c2)CC1.
What is the InChIKey of 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide?
The InChIKey is ABOPEWSMAIRHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-4-20-9-11-21(12-10-20)16-25(30)24-17-26-23(13-14-32-26)29(24)18-27(31)28(5-2)22-8-6-7-19(3)15-22/h4,6-8,13-15,17,20-21H,1,5,9-12,16,18H2,2-3H3.
What are the key properties of 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide?
2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide has a molecular weight of 448.63 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 149114226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).