ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

C23H31N3O5S — CID 30648110

IUPACethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)cc1C
InChIInChI=1S/C23H31N3O5S/c1-5-31-23(28)22-16(2)12-21(32-22)24-20(27)15-26-10-8-25(9-11-26)14-17-13-18(29-3)6-7-19(17)30-4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,24,27)
InChIKeySYQWPNHUZFWJSP-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.01
Rot. Bonds9

About ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 30648110) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID30648110
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nameethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)cc1C
InChIInChI=1S/C23H31N3O5S/c1-5-31-23(28)22-16(2)12-21(32-22)24-20(27)15-26-10-8-25(9-11-26)14-17-13-18(29-3)6-7-19(17)30-4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,24,27)
InChIKeySYQWPNHUZFWJSP-UHFFFAOYSA-N
XLogP3.01
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-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

ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30733791
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
N-(3,5-dimethoxyphenyl)-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 31129802
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 30735955
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31129600
ethyl 3-methyl-5-[[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 18127170
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
ethyl 3-methyl-5-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 55739127
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 31129825
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31129739

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 30648110) is ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)cc1C.
What is the InChIKey of ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is SYQWPNHUZFWJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-31-23(28)22-16(2)12-21(32-22)24-20(27)15-26-10-8-25(9-11-26)14-17-13-18(29-3)6-7-19(17)30-4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,24,27).
What are the key properties of ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 30648110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).