methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H26N2O6S2 — CID 23882924

IUPACmethyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC(C)C2
InChIInChI=1S/C22H26N2O6S2/c1-14-6-7-17-18(12-14)31-21(19(17)22(26)29-2)23-20(25)15-4-3-5-16(13-15)32(27,28)24-8-10-30-11-9-24/h3-5,13-14H,6-12H2,1-2H3,(H,23,25)
InChIKeyFPDUHLXGJOEZLZ-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.93
Rot. Bonds5

About methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23882924) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23882924
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Namemethyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC(C)C2
InChIInChI=1S/C22H26N2O6S2/c1-14-6-7-17-18(12-14)31-21(19(17)22(26)29-2)23-20(25)15-4-3-5-16(13-15)32(27,28)24-8-10-30-11-9-24/h3-5,13-14H,6-12H2,1-2H3,(H,23,25)
InChIKeyFPDUHLXGJOEZLZ-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)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 (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71244041
ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25487988
methyl (6R)-2-[(4-ethylsulfonylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579462
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934241
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697981
methyl (6S)-6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565372

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23882924) is methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FPDUHLXGJOEZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-14-6-7-17-18(12-14)31-21(19(17)22(26)29-2)23-20(25)15-4-3-5-16(13-15)32(27,28)24-8-10-30-11-9-24/h3-5,13-14H,6-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23882924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).