methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate

C23H31N3O3S — CID 8831646

IUPACmethyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate
SMILESCCN1CCN([C@@H](c2ccc(C(=O)OC)cc2)c2c(NC(C)=O)sc(C)c2C)CC1
InChIInChI=1S/C23H31N3O3S/c1-6-25-11-13-26(14-12-25)21(18-7-9-19(10-8-18)23(28)29-5)20-15(2)16(3)30-22(20)24-17(4)27/h7-10,21H,6,11-14H2,1-5H3,(H,24,27)/t21-/m0/s1
InChIKeyWJTKHOYLVOJQGA-NRFANRHFSA-N
MW429.59 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate

methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate (PubChem CID 8831646) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate
PubChem CID8831646
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Namemethyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate
SMILESCCN1CCN([C@@H](c2ccc(C(=O)OC)cc2)c2c(NC(C)=O)sc(C)c2C)CC1
InChIInChI=1S/C23H31N3O3S/c1-6-25-11-13-26(14-12-25)21(18-7-9-19(10-8-18)23(28)29-5)20-15(2)16(3)30-22(20)24-17(4)27/h7-10,21H,6,11-14H2,1-5H3,(H,24,27)/t21-/m0/s1
InChIKeyWJTKHOYLVOJQGA-NRFANRHFSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate with MolForge

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Related Compounds

N-[3-[(R)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479708
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
N-[3-[(4-ethylpiperazin-1-yl)-thiophen-3-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740482
N-[3-[(R)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 1179711
N-[3-[(R)-(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1034332
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[3-[(R)-(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93480491
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 1034337
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[3-[(4-fluorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 3590601
N-[4,5-dimethyl-3-[(S)-morpholin-4-yl(phenyl)methyl]thiophen-2-yl]-4-methoxybenzamide
CID 1382592
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate (CID 8831646) is methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate is CCN1CCN([C@@H](c2ccc(C(=O)OC)cc2)c2c(NC(C)=O)sc(C)c2C)CC1.
What is the InChIKey of methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate?
The InChIKey is WJTKHOYLVOJQGA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-6-25-11-13-26(14-12-25)21(18-7-9-19(10-8-18)23(28)29-5)20-15(2)16(3)30-22(20)24-17(4)27/h7-10,21H,6,11-14H2,1-5H3,(H,24,27)/t21-/m0/s1.
What are the key properties of methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate?
methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate has a molecular weight of 429.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-(2-acetamido-4,5-dimethylthiophen-3-yl)-(4-ethylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 8831646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).