methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate

C20H19ClN2O6S2 — CID 43872746

IUPACmethyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C(C)NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1
InChIInChI=1S/C20H19ClN2O6S2/c1-11(23-31(26,27)14-5-6-16(28-2)15(21)10-14)19(24)22-13-4-7-17-12(8-13)9-18(30-17)20(25)29-3/h4-11,23H,1-3H3,(H,22,24)
InChIKeyHYAWRUGPTHKQEE-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.66
Rot. Bonds7

About methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate

methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 43872746) has the molecular formula C20H19ClN2O6S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID43872746
Molecular FormulaC20H19ClN2O6S2
Molecular Weight482.97 g/mol
Exact Mass482.04
IUPAC Namemethyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C(C)NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1
InChIInChI=1S/C20H19ClN2O6S2/c1-11(23-31(26,27)14-5-6-16(28-2)15(21)10-14)19(24)22-13-4-7-17-12(8-13)9-18(30-17)20(25)29-3/h4-11,23H,1-3H3,(H,22,24)
InChIKeyHYAWRUGPTHKQEE-UHFFFAOYSA-N
XLogP3.66
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
CID 28549500
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chloro-4-methylphenyl)propanamide
CID 124551909
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-chlorophenyl)propanamide
CID 3885405
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(2,5-dichlorophenyl)sulfonylamino]propanamide
CID 126396716
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 7354928
N-(3,4-dimethoxyphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3918637
(2S)-N-(3,5-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 41302643
methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873739
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 5253893
methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate
CID 34159763

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate (CID 43872746) is methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)C(C)NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1.
What is the InChIKey of methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is HYAWRUGPTHKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6S2/c1-11(23-31(26,27)14-5-6-16(28-2)15(21)10-14)19(24)22-13-4-7-17-12(8-13)9-18(30-17)20(25)29-3/h4-11,23H,1-3H3,(H,22,24).
What are the key properties of methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 482.97 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43872746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).