methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H30N2O5S3 — CID 16934241

IUPACmethyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3SC)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C24H30N2O5S3/c1-15-8-9-17-19(14-15)33-23(21(17)24(28)31-2)25-22(27)16-10-12-26(13-11-16)34(29,30)20-7-5-4-6-18(20)32-3/h4-7,15-16H,8-14H2,1-3H3,(H,25,27)
InChIKeyHJTDFUGCXLWSSI-UHFFFAOYSA-N
MW522.71 g/mol
LogP4.42
Rot. Bonds6

About methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16934241) has the molecular formula C24H30N2O5S3 and a molecular weight of 522.71 g/mol. Its IUPAC name is methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16934241
Molecular FormulaC24H30N2O5S3
Molecular Weight522.71 g/mol
Exact Mass522.13
IUPAC Namemethyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3SC)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C24H30N2O5S3/c1-15-8-9-17-19(14-15)33-23(21(17)24(28)31-2)25-22(27)16-10-12-26(13-11-16)34(29,30)20-7-5-4-6-18(20)32-3/h4-7,15-16H,8-14H2,1-3H3,(H,25,27)
InChIKeyHJTDFUGCXLWSSI-UHFFFAOYSA-N
XLogP4.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934240
1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009
methyl 6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43980963
methyl (6S)-6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565372
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861649
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244
methyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789200
methyl (6S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183637
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924
methyl (6S)-2-[(2-ethylsulfanylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7578476
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16800096

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16934241) is methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3SC)CC2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HJTDFUGCXLWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S3/c1-15-8-9-17-19(14-15)33-23(21(17)24(28)31-2)25-22(27)16-10-12-26(13-11-16)34(29,30)20-7-5-4-6-18(20)32-3/h4-7,15-16H,8-14H2,1-3H3,(H,25,27).
What are the key properties of methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 522.71 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16934241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).