ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H29N3O4S2 — CID 160964241

IUPACethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Cc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C28H29N3O4S2/c1-4-35-28(32)26-20-14-11-18(3)15-24(20)36-25(26)16-23-27(30-22-8-6-5-7-21(22)29-23)31-37(33,34)19-12-9-17(2)10-13-19/h5-10,12-13,18H,4,11,14-16H2,1-3H3,(H,30,31)
InChIKeySXKCEYDZKYWUMQ-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.69
Rot. Bonds7

About ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 160964241) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID160964241
Molecular FormulaC28H29N3O4S2
Molecular Weight535.69 g/mol
Exact Mass535.16
IUPAC Nameethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Cc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2
InChIInChI=1S/C28H29N3O4S2/c1-4-35-28(32)26-20-14-11-18(3)15-24(20)36-25(26)16-23-27(30-22-8-6-5-7-21(22)29-23)31-37(33,34)19-12-9-17(2)10-13-19/h5-10,12-13,18H,4,11,14-16H2,1-3H3,(H,30,31)
InChIKeySXKCEYDZKYWUMQ-UHFFFAOYSA-N
XLogP5.69
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[[3-(benzenesulfonamido)quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2319167
ethyl 2-[(2-chloroquinazolin-4-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22693213
ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203659
N-[3-[(2-ethoxyphenyl)methyl]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 58373519
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043960
methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203350
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
ethyl (6S)-6-methyl-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2139622

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 160964241) is ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(Cc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SXKCEYDZKYWUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-4-35-28(32)26-20-14-11-18(3)15-24(20)36-25(26)16-23-27(30-22-8-6-5-7-21(22)29-23)31-37(33,34)19-12-9-17(2)10-13-19/h5-10,12-13,18H,4,11,14-16H2,1-3H3,(H,30,31).
What are the key properties of ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 535.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]quinoxalin-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 160964241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).