methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate

C31H30ClN3O3S — CID 54196625

IUPACmethyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ccccc2C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H30ClN3O3S/c1-38-31(37)30-26(15-20-39-30)33-28(36)21-34-16-18-35(19-17-34)27-10-6-5-9-25(27)29(22-7-3-2-4-8-22)23-11-13-24(32)14-12-23/h2-15,20,29H,16-19,21H2,1H3,(H,33,36)
InChIKeyPMGPIDQSBXARBM-UHFFFAOYSA-N
MW560.12 g/mol
LogP6.13
Rot. Bonds8

About methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 54196625) has the molecular formula C31H30ClN3O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID54196625
Molecular FormulaC31H30ClN3O3S
Molecular Weight560.12 g/mol
Exact Mass559.17
IUPAC Namemethyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ccccc2C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H30ClN3O3S/c1-38-31(37)30-26(15-20-39-30)33-28(36)21-34-16-18-35(19-17-34)27-10-6-5-9-25(27)29(22-7-3-2-4-8-22)23-11-13-24(32)14-12-23/h2-15,20,29H,16-19,21H2,1H3,(H,33,36)
InChIKeyPMGPIDQSBXARBM-UHFFFAOYSA-N
XLogP6.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

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N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
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4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
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N-(2,4-dichlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
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N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687213
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 54196625) is methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCN(c2ccccc2C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is PMGPIDQSBXARBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3S/c1-38-31(37)30-26(15-20-39-30)33-28(36)21-34-16-18-35(19-17-34)27-10-6-5-9-25(27)29(22-7-3-2-4-8-22)23-11-13-24(32)14-12-23/h2-15,20,29H,16-19,21H2,1H3,(H,33,36).
What are the key properties of methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 560.12 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 54196625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).