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

C15H14Cl2N2O4S2 — CID 4730911

IUPACmethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C15H14Cl2N2O4S2/c1-23-15(20)12-9-4-2-3-5-11(9)24-14(12)19-25(21,22)8-6-10(16)13(17)18-7-8/h6-7,19H,2-5H2,1H3
InChIKeyQQTHYGDWXZPAHN-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.92
Rot. Bonds4

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

methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4730911) has the molecular formula C15H14Cl2N2O4S2 and a molecular weight of 421.33 g/mol. Its IUPAC name is methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4730911
Molecular FormulaC15H14Cl2N2O4S2
Molecular Weight421.33 g/mol
Exact Mass419.98
IUPAC Namemethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C15H14Cl2N2O4S2/c1-23-15(20)12-9-4-2-3-5-11(9)24-14(12)19-25(21,22)8-6-10(16)13(17)18-7-8/h6-7,19H,2-5H2,1H3
InChIKeyQQTHYGDWXZPAHN-UHFFFAOYSA-N
XLogP3.92
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229
methyl 2-(1H-pyrazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 60916356
methyl 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100690624
methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 107650681
methyl 2-[(2-chloro-5-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697891
methyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4223997
methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7543956
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]benzoate
CID 4730940
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4730911) is methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QQTHYGDWXZPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4S2/c1-23-15(20)12-9-4-2-3-5-11(9)24-14(12)19-25(21,22)8-6-10(16)13(17)18-7-8/h6-7,19H,2-5H2,1H3.
What are the key properties of methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 421.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4730911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).