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

C26H29N3O5S — CID 22199509

IUPACmethyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C26H29N3O5S/c1-32-19-10-8-18(9-11-19)20-17-35-25(24(20)26(31)34-3)27-23(30)16-28-12-14-29(15-13-28)21-6-4-5-7-22(21)33-2/h4-11,17H,12-16H2,1-3H3,(H,27,30)
InChIKeyQRCNZOPFSGEXPB-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.98
Rot. Bonds8

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

methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22199509) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22199509
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Namemethyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C26H29N3O5S/c1-32-19-10-8-18(9-11-19)20-17-35-25(24(20)26(31)34-3)27-23(30)16-28-12-14-29(15-13-28)21-6-4-5-7-22(21)33-2/h4-11,17H,12-16H2,1-3H3,(H,27,30)
InChIKeyQRCNZOPFSGEXPB-UHFFFAOYSA-N
XLogP3.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194951
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199805
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 22198674
methyl 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22197899
ethyl 4-(4-methoxyphenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 16576263
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
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-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22199509) is methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QRCNZOPFSGEXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-32-19-10-8-18(9-11-19)20-17-35-25(24(20)26(31)34-3)27-23(30)16-28-12-14-29(15-13-28)21-6-4-5-7-22(21)33-2/h4-11,17H,12-16H2,1-3H3,(H,27,30).
What are the key properties of methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22199509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).