methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H21NO4S2 — CID 19203350

IUPACmethyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H21NO4S2/c1-13-7-10-17-18(11-13)27-20(19(17)21(23)26-2)22-28(24,25)16-9-8-14-5-3-4-6-15(14)12-16/h3-6,8-9,12-13,22H,7,10-11H2,1-2H3
InChIKeyQEMKAUMLQNVCBH-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.61
Rot. Bonds4

About methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19203350) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19203350
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Namemethyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C21H21NO4S2/c1-13-7-10-17-18(11-13)27-20(19(17)21(23)26-2)22-28(24,25)16-9-8-14-5-3-4-6-15(14)12-16/h3-6,8-9,12-13,22H,7,10-11H2,1-2H3
InChIKeyQEMKAUMLQNVCBH-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8505546
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
methyl (6R)-2-[(4-ethylsulfonylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7579462
ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110191005
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203659
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244
methyl (6R)-6-methyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6974776
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19203350) is methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QEMKAUMLQNVCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-13-7-10-17-18(11-13)27-20(19(17)21(23)26-2)22-28(24,25)16-9-8-14-5-3-4-6-15(14)12-16/h3-6,8-9,12-13,22H,7,10-11H2,1-2H3.
What are the key properties of methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19203350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).