2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid

C17H19N3O5S2 — CID 143065043

IUPAC2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESC/N=C(\C)O/N=C/c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)s1
InChIInChI=1S/C17H19N3O5S2/c1-12(18-2)25-19-11-14-8-9-16(26-14)27(23,24)20-15(17(21)22)10-13-6-4-3-5-7-13/h3-9,11,15,20H,10H2,1-2H3,(H,21,22)/b18-12+,19-11+
InChIKeyYIVRXGBSHCOXES-IDXRHMDNSA-N
MW409.49 g/mol
LogP2.12
Rot. Bonds8

About 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid

2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 143065043) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID143065043
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESC/N=C(\C)O/N=C/c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)s1
InChIInChI=1S/C17H19N3O5S2/c1-12(18-2)25-19-11-14-8-9-16(26-14)27(23,24)20-15(17(21)22)10-13-6-4-3-5-7-13/h3-9,11,15,20H,10H2,1-2H3,(H,21,22)/b18-12+,19-11+
InChIKeyYIVRXGBSHCOXES-IDXRHMDNSA-N
XLogP2.12
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
CID 174385993
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
2-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-phenylpropanamide
CID 6737140
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
ethane;N-methylmethanamine;3-phenyl-2-[[5-[3-(trifluoromethyl)-1,2-oxazol-5-yl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 143065158
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid (CID 143065043) is 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid is C/N=C(\C)O/N=C/c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)s1.
What is the InChIKey of 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is YIVRXGBSHCOXES-IDXRHMDNSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-12(18-2)25-19-11-14-8-9-16(26-14)27(23,24)20-15(17(21)22)10-13-6-4-3-5-7-13/h3-9,11,15,20H,10H2,1-2H3,(H,21,22)/b18-12+,19-11+.
What are the key properties of 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 409.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 143065043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).