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

C17H18FNO4S2 — CID 100690624

IUPACmethyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2C)sc2c1CCCC2
InChIInChI=1S/C17H18FNO4S2/c1-10-9-11(18)7-8-14(10)25(21,22)19-16-15(17(20)23-2)12-5-3-4-6-13(12)24-16/h7-9,19H,3-6H2,1-2H3
InChIKeyAHKJYTXUQSRKBC-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.66
Rot. Bonds4

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

methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 100690624) has the molecular formula C17H18FNO4S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID100690624
Molecular FormulaC17H18FNO4S2
Molecular Weight383.47 g/mol
Exact Mass383.07
IUPAC Namemethyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2C)sc2c1CCCC2
InChIInChI=1S/C17H18FNO4S2/c1-10-9-11(18)7-8-14(10)25(21,22)19-16-15(17(20)23-2)12-5-3-4-6-13(12)24-16/h7-9,19H,3-6H2,1-2H3
InChIKeyAHKJYTXUQSRKBC-UHFFFAOYSA-N
XLogP3.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229
ethyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 66486008
methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
methyl 2-[(2-bromo-5-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55487993
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4730911
methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4305179
methyl 2-(1H-pyrazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 60916356
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168755
2-[(3,4-dimethylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2106313
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 100690624) is methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AHKJYTXUQSRKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S2/c1-10-9-11(18)7-8-14(10)25(21,22)19-16-15(17(20)23-2)12-5-3-4-6-13(12)24-16/h7-9,19H,3-6H2,1-2H3.
What are the key properties of methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 100690624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).