methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C24H24ClN3O5S2 — CID 22197093

IUPACmethyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H24ClN3O5S2/c1-33-24(30)22-20(17-5-3-2-4-6-17)16-34-23(22)26-21(29)15-27-11-13-28(14-12-27)35(31,32)19-9-7-18(25)8-10-19/h2-10,16H,11-15H2,1H3,(H,26,29)
InChIKeyXYAWSJXCVIEGPE-UHFFFAOYSA-N
MW534.06 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22197093) has the molecular formula C24H24ClN3O5S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22197093
Molecular FormulaC24H24ClN3O5S2
Molecular Weight534.06 g/mol
Exact Mass533.08
IUPAC Namemethyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H24ClN3O5S2/c1-33-24(30)22-20(17-5-3-2-4-6-17)16-34-23(22)26-21(29)15-27-11-13-28(14-12-27)35(31,32)19-9-7-18(25)8-10-19/h2-10,16H,11-15H2,1H3,(H,26,29)
InChIKeyXYAWSJXCVIEGPE-UHFFFAOYSA-N
XLogP3.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197096
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2808735
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 22198674
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22197093) is methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is XYAWSJXCVIEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S2/c1-33-24(30)22-20(17-5-3-2-4-6-17)16-34-23(22)26-21(29)15-27-11-13-28(14-12-27)35(31,32)19-9-7-18(25)8-10-19/h2-10,16H,11-15H2,1H3,(H,26,29).
What are the key properties of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 534.06 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22197093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).