2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid

C21H23N3O8S3 — CID 71487267

IUPAC2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid
SMILESCOCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC3CC3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H23N3O8S3/c1-32-12-20(25)22-16-6-4-13(18(10-16)34(26,27)28)2-3-14-5-7-17(11-19(14)35(29,30)31)24-21(33)23-15-8-9-15/h2-7,10-11,15H,8-9,12H2,1H3,(H,22,25)(H2,23,24,33)(H,26,27,28)(H,29,30,31)/b3-2+
InChIKeyRFKNVCOGEFNHBW-NSCUHMNNSA-N
MW541.63 g/mol
LogP2.38
Rot. Bonds9

About 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid

2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid (PubChem CID 71487267) has the molecular formula C21H23N3O8S3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid
PubChem CID71487267
Molecular FormulaC21H23N3O8S3
Molecular Weight541.63 g/mol
Exact Mass541.06
IUPAC Name2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid
SMILESCOCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC3CC3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C21H23N3O8S3/c1-32-12-20(25)22-16-6-4-13(18(10-16)34(26,27)28)2-3-14-5-7-17(11-19(14)35(29,30)31)24-21(33)23-15-8-9-15/h2-7,10-11,15H,8-9,12H2,1H3,(H,22,25)(H2,23,24,33)(H,26,27,28)(H,29,30,31)/b3-2+
InChIKeyRFKNVCOGEFNHBW-NSCUHMNNSA-N
XLogP2.38
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid with MolForge

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Related Compounds

5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487009
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate
CID 159510163
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
3-(cyclopropylcarbamoylamino)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55914786
disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 140612051
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
1-cyclopropyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
CID 798123
2-methoxy-N-[4-[(4-methylcyclohexyl)amino]phenyl]acetamide
CID 43717399
3-[2-fluoro-4-[(2-methoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 77069445

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid?
The IUPAC name of 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid (CID 71487267) is 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid is COCC(=O)Nc1ccc(/C=C/c2ccc(NC(=S)NC3CC3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid?
The InChIKey is RFKNVCOGEFNHBW-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H23N3O8S3/c1-32-12-20(25)22-16-6-4-13(18(10-16)34(26,27)28)2-3-14-5-7-17(11-19(14)35(29,30)31)24-21(33)23-15-8-9-15/h2-7,10-11,15H,8-9,12H2,1H3,(H,22,25)(H2,23,24,33)(H,26,27,28)(H,29,30,31)/b3-2+.
What are the key properties of 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid?
2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid has a molecular weight of 541.63 g/mol, XLogP of 2.38, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(cyclopropylcarbamothioylamino)-2-sulfophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonic acid is sourced from PubChem (CID 71487267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).