ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate

C24H30N4O4S — CID 2297523

IUPACethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCC3)cc1
InChIInChI=1S/C24H30N4O4S/c1-3-32-24(31)16-7-9-17(10-8-16)25-22(30)21-18-5-4-6-19(18)33-23(21)26-20(29)15-28-13-11-27(2)12-14-28/h7-10H,3-6,11-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyVBRPYDLPLNONJE-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.85
Rot. Bonds7

About ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate

ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate (PubChem CID 2297523) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
PubChem CID2297523
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Nameethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCC3)cc1
InChIInChI=1S/C24H30N4O4S/c1-3-32-24(31)16-7-9-17(10-8-16)25-22(30)21-18-5-4-6-19(18)33-23(21)26-20(29)15-28-13-11-27(2)12-14-28/h7-10H,3-6,11-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyVBRPYDLPLNONJE-UHFFFAOYSA-N
XLogP2.85
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639
ethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685234
ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
CID 163325865
ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
ethyl 2-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 26666500
ethyl 2-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4804280
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate (CID 2297523) is ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CN3CCN(C)CC3)sc3c2CCC3)cc1.
What is the InChIKey of ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
The InChIKey is VBRPYDLPLNONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-3-32-24(31)16-7-9-17(10-8-16)25-22(30)21-18-5-4-6-19(18)33-23(21)26-20(29)15-28-13-11-27(2)12-14-28/h7-10H,3-6,11-15H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate?
ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate has a molecular weight of 470.60 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2297523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).