methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H24ClN3O3S — CID 2161429

IUPACmethyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc(C)c1C
InChIInChI=1S/C20H24ClN3O3S/c1-13-14(2)28-19(18(13)20(26)27-3)22-17(25)12-23-8-10-24(11-9-23)16-7-5-4-6-15(16)21/h4-7H,8-12H2,1-3H3,(H,22,25)
InChIKeyWVRILTLTMCMFLU-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.57
Rot. Bonds5

About methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2161429) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2161429
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Namemethyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc(C)c1C
InChIInChI=1S/C20H24ClN3O3S/c1-13-14(2)28-19(18(13)20(26)27-3)22-17(25)12-23-8-10-24(11-9-23)16-7-5-4-6-15(16)21/h4-7H,8-12H2,1-3H3,(H,22,25)
InChIKeyWVRILTLTMCMFLU-UHFFFAOYSA-N
XLogP3.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2161429) is methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WVRILTLTMCMFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-13-14(2)28-19(18(13)20(26)27-3)22-17(25)12-23-8-10-24(11-9-23)16-7-5-4-6-15(16)21/h4-7H,8-12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 421.95 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2161429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).