methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21ClN2O6S2 — CID 55538571

IUPACmethyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)sc2c1CCCC2
InChIInChI=1S/C19H21ClN2O6S2/c1-22(28-3)30(25,26)15-10-11(8-9-13(15)20)17(23)21-18-16(19(24)27-2)12-6-4-5-7-14(12)29-18/h8-10H,4-7H2,1-3H3,(H,21,23)
InChIKeyRCAYOSVYARLFCE-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.50
Rot. Bonds6

About methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55538571) has the molecular formula C19H21ClN2O6S2 and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55538571
Molecular FormulaC19H21ClN2O6S2
Molecular Weight472.97 g/mol
Exact Mass472.05
IUPAC Namemethyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)sc2c1CCCC2
InChIInChI=1S/C19H21ClN2O6S2/c1-22(28-3)30(25,26)15-10-11(8-9-13(15)20)17(23)21-18-16(19(24)27-2)12-6-4-5-7-14(12)29-18/h8-10H,4-7H2,1-3H3,(H,21,23)
InChIKeyRCAYOSVYARLFCE-UHFFFAOYSA-N
XLogP3.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55377161
methyl 2-[[4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126412699
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
methyl 2-[(2-chloro-5-methylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697891
methyl 2-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
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
methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23958963
methyl 2-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55362940
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653
methyl 2-[(3-methylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565668
methyl 2-[[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4305179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55538571) is methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RCAYOSVYARLFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S2/c1-22(28-3)30(25,26)15-10-11(8-9-13(15)20)17(23)21-18-16(19(24)27-2)12-6-4-5-7-14(12)29-18/h8-10H,4-7H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).