methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate

C20H19ClN2O6S2 — CID 28549500

IUPACmethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1
InChIInChI=1S/C20H19ClN2O6S2/c1-11(23-31(26,27)18-10-13(21)4-6-15(18)28-2)19(24)22-14-5-7-16-12(8-14)9-17(30-16)20(25)29-3/h4-11,23H,1-3H3,(H,22,24)/t11-/m0/s1
InChIKeySKKAMOLDEGAAFI-NSHDSACASA-N
MW482.97 g/mol
LogP3.66
Rot. Bonds7

About methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28549500) has the molecular formula C20H19ClN2O6S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28549500
Molecular FormulaC20H19ClN2O6S2
Molecular Weight482.97 g/mol
Exact Mass482.04
IUPAC Namemethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1
InChIInChI=1S/C20H19ClN2O6S2/c1-11(23-31(26,27)18-10-13(21)4-6-15(18)28-2)19(24)22-14-5-7-16-12(8-14)9-17(30-16)20(25)29-3/h4-11,23H,1-3H3,(H,22,24)/t11-/m0/s1
InChIKeySKKAMOLDEGAAFI-NSHDSACASA-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-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(2,5-dichlorophenyl)sulfonylamino]propanamide
CID 126396716
methyl 4-[2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanoylamino]benzoate
CID 43890406
(2R)-2-[(2,5-dichlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 126394209
(2R)-N-(3-chloro-4-methylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 7376444
methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28557856
(2R)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 28549552
N-(3-chloro-4-methylphenyl)-2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]propanamide
CID 43890617
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 40932030
(2R)-N-(2,5-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 124548996
N-(4-bromophenyl)-2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]propanamide
CID 43890368

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate (CID 28549500) is methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3OC)ccc2s1.
What is the InChIKey of methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is SKKAMOLDEGAAFI-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClN2O6S2/c1-11(23-31(26,27)18-10-13(21)4-6-15(18)28-2)19(24)22-14-5-7-16-12(8-14)9-17(30-16)20(25)29-3/h4-11,23H,1-3H3,(H,22,24)/t11-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-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-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28549500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).