ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C26H33N3O5S — CID 22199763

IUPACethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCCCC2
InChIInChI=1S/C26H33N3O5S/c1-2-32-26(31)24-19-6-4-3-5-7-22(19)35-25(24)27-23(30)16-29-12-10-28(11-13-29)15-18-8-9-20-21(14-18)34-17-33-20/h8-9,14H,2-7,10-13,15-17H2,1H3,(H,27,30)
InChIKeyCICSBLNCXMLVCN-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.68
Rot. Bonds7

About ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 22199763) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID22199763
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Nameethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCCCC2
InChIInChI=1S/C26H33N3O5S/c1-2-32-26(31)24-19-6-4-3-5-7-22(19)35-25(24)27-23(30)16-29-12-10-28(11-13-29)15-18-8-9-20-21(14-18)34-17-33-20/h8-9,14H,2-7,10-13,15-17H2,1H3,(H,27,30)
InChIKeyCICSBLNCXMLVCN-UHFFFAOYSA-N
XLogP3.68
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-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

methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4019962
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194466
ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30729493
ethyl 2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685289
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
ethyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2685234
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370
ethyl 6-benzyl-2-[(2-piperidin-1-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10388594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 22199763) is ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is CICSBLNCXMLVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-2-32-26(31)24-19-6-4-3-5-7-22(19)35-25(24)27-23(30)16-29-12-10-28(11-13-29)15-18-8-9-20-21(14-18)34-17-33-20/h8-9,14H,2-7,10-13,15-17H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 22199763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).