methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate

C20H19NO5S2 — CID 70083631

IUPACmethyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(S(=O)(=O)c2ccc(OC)cc2)c1Cc1ccccc1
InChIInChI=1S/C20H19NO5S2/c1-25-14-8-10-15(11-9-14)28(23,24)20-16(12-13-6-4-3-5-7-13)17(18(21)27-20)19(22)26-2/h3-11H,12,21H2,1-2H3
InChIKeyPPSUXHWYTLXAOM-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate

methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate (PubChem CID 70083631) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate
PubChem CID70083631
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Namemethyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(S(=O)(=O)c2ccc(OC)cc2)c1Cc1ccccc1
InChIInChI=1S/C20H19NO5S2/c1-25-14-8-10-15(11-9-14)28(23,24)20-16(12-13-6-4-3-5-7-13)17(18(21)27-20)19(22)26-2/h3-11H,12,21H2,1-2H3
InChIKeyPPSUXHWYTLXAOM-UHFFFAOYSA-N
XLogP3.55
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70053519
methyl 4-amino-5-[3-(dimethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)sulfonyl-3-methyl-6-(pyridin-3-ylmethyl)benzoate
CID 173250673
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
CID 87340773
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
methyl 3-chloro-2-[(4-methoxyphenyl)methyl]benzoate
CID 134964677
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate
CID 175497885
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate (CID 70083631) is methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate is COC(=O)c1c(N)sc(S(=O)(=O)c2ccc(OC)cc2)c1Cc1ccccc1.
What is the InChIKey of methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate?
The InChIKey is PPSUXHWYTLXAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-25-14-8-10-15(11-9-14)28(23,24)20-16(12-13-6-4-3-5-7-13)17(18(21)27-20)19(22)26-2/h3-11H,12,21H2,1-2H3.
What are the key properties of methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate?
methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 70083631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).