methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H33N3O3S — CID 22195100

IUPACmethyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C28H33N3O3S/c1-19-10-11-23-24(16-19)35-27(26(23)28(33)34-2)29-25(32)18-31-14-12-30(13-15-31)17-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,19H,10-18H2,1-2H3,(H,29,32)
InChIKeyLOCMJUPGBDBIFA-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.57
Rot. Bonds6

About methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22195100) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22195100
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Namemethyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C28H33N3O3S/c1-19-10-11-23-24(16-19)35-27(26(23)28(33)34-2)29-25(32)18-31-14-12-30(13-15-31)17-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,19H,10-18H2,1-2H3,(H,29,32)
InChIKeyLOCMJUPGBDBIFA-UHFFFAOYSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl (6S)-6-methyl-2-[[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30638719
methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22199245
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl (6S)-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9369360
methyl 6-methyl-2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22197231
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
methyl (6S)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183633
methyl (6R)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95255208
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 7986433

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22195100) is methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LOCMJUPGBDBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-19-10-11-23-24(16-19)35-27(26(23)28(33)34-2)29-25(32)18-31-14-12-30(13-15-31)17-21-8-5-7-20-6-3-4-9-22(20)21/h3-9,19H,10-18H2,1-2H3,(H,29,32).
What are the key properties of methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 491.66 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22195100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).