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

C24H25ClN4O3S — CID 46667415

IUPACmethyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C24H25ClN4O3S/c1-32-24(31)22-19(18-7-2-3-8-20(18)25)16-33-23(22)27-21(30)15-29-12-10-28(11-13-29)14-17-6-4-5-9-26-17/h2-9,16H,10-15H2,1H3,(H,27,30)
InChIKeyGXVZHORTLYQJDM-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.01
Rot. Bonds7

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

methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 46667415) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID46667415
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Namemethyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C24H25ClN4O3S/c1-32-24(31)22-19(18-7-2-3-8-20(18)25)16-33-23(22)27-21(30)15-29-12-10-28(11-13-29)14-17-6-4-5-9-26-17/h2-9,16H,10-15H2,1H3,(H,27,30)
InChIKeyGXVZHORTLYQJDM-UHFFFAOYSA-N
XLogP4.01
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
ethyl 4-(4-methoxyphenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 16576263
N-(2,6-dichlorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 46666961
methyl 4-(2-chlorophenyl)-2-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24571172
4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4217639
methyl 4-(2-chlorophenyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 24565745
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
CID 24569214
methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194951
N-(2-methoxyethyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 33034393
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 46667415) is methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCN(Cc2ccccn2)CC1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is GXVZHORTLYQJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-32-24(31)22-19(18-7-2-3-8-20(18)25)16-33-23(22)27-21(30)15-29-12-10-28(11-13-29)14-17-6-4-5-9-26-17/h2-9,16H,10-15H2,1H3,(H,27,30).
What are the key properties of methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 485.01 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 46667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).