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

C24H30ClN3O3S — CID 22199245

IUPACmethyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3cc(Cl)ccc3C)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C24H30ClN3O3S/c1-15-4-7-18-20(12-15)32-23(22(18)24(30)31-3)26-21(29)14-27-8-10-28(11-9-27)19-13-17(25)6-5-16(19)2/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,26,29)
InChIKeyGOESXOHNWBLNAA-UHFFFAOYSA-N
MW476.04 g/mol
LogP4.38
Rot. Bonds5

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

methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22199245) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22199245
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Namemethyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3cc(Cl)ccc3C)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C24H30ClN3O3S/c1-15-4-7-18-20(12-15)32-23(22(18)24(30)31-3)26-21(29)14-27-8-10-28(11-9-27)19-13-17(25)6-5-16(19)2/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,26,29)
InChIKeyGOESXOHNWBLNAA-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-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 (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 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195100
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55816591
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25498519
methyl (6S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987736
methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 52530398
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)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3cc(Cl)ccc3C)CC2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GOESXOHNWBLNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-15-4-7-18-20(12-15)32-23(22(18)24(30)31-3)26-21(29)14-27-8-10-28(11-9-27)19-13-17(25)6-5-16(19)2/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 476.04 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22199245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).