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

C21H23FN2O6S2 — CID 55362940

IUPACmethyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2
InChIInChI=1S/C21H23FN2O6S2/c1-29-21(26)18-14-4-2-3-5-16(14)31-20(18)23-19(25)13-6-7-15(22)17(12-13)32(27,28)24-8-10-30-11-9-24/h6-7,12H,2-5,8-11H2,1H3,(H,23,25)
InChIKeyLIIRYQMDZKENKS-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.83
Rot. Bonds5

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

methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55362940) has the molecular formula C21H23FN2O6S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55362940
Molecular FormulaC21H23FN2O6S2
Molecular Weight482.56 g/mol
Exact Mass482.10
IUPAC Namemethyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2
InChIInChI=1S/C21H23FN2O6S2/c1-29-21(26)18-14-4-2-3-5-16(14)31-20(18)23-19(25)13-6-7-15(22)17(12-13)32(27,28)24-8-10-30-11-9-24/h6-7,12H,2-5,8-11H2,1H3,(H,23,25)
InChIKeyLIIRYQMDZKENKS-UHFFFAOYSA-N
XLogP2.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
methyl 2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55759533
methyl 2-[[3-(morpholin-4-ylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92680114
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
N-[2,6-di(propan-2-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2669419
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55334254
methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538571
N-(4-methoxyphenyl)-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71244041
methyl 6-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23882924
methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55377161
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55362940) is methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LIIRYQMDZKENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S2/c1-29-21(26)18-14-4-2-3-5-16(14)31-20(18)23-19(25)13-6-7-15(22)17(12-13)32(27,28)24-8-10-30-11-9-24/h6-7,12H,2-5,8-11H2,1H3,(H,23,25).
What are the key properties of methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55362940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).