4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate

C25H36N4O8S3 — CID 163659910

IUPAC4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate
SMILESCCOC(=O)C(=C(Nc1csc(S(=O)(=O)N(CC)C2CC2)c1O)/C(N)=[NH+]/C(c1cc(C)c(C)o1)C(C)C)S(=O)[O-]
InChIInChI=1S/C25H36N4O8S3/c1-7-29(16-9-10-16)40(34,35)25-21(30)17(12-38-25)27-20(22(39(32)33)24(31)36-8-2)23(26)28-19(13(3)4)18-11-14(5)15(6)37-18/h11-13,16,19,27,30H,7-10H2,1-6H3,(H2,26,28)(H,32,33)
InChIKeyRUUAVBAGRHRHLX-UHFFFAOYSA-N
MW616.78 g/mol
LogP1.74
Rot. Bonds13

About 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate

4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate (PubChem CID 163659910) has the molecular formula C25H36N4O8S3 and a molecular weight of 616.78 g/mol. Its IUPAC name is 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate.

Molecular Properties

Compound Name4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate
PubChem CID163659910
Molecular FormulaC25H36N4O8S3
Molecular Weight616.78 g/mol
Exact Mass616.17
IUPAC Name4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate
SMILESCCOC(=O)C(=C(Nc1csc(S(=O)(=O)N(CC)C2CC2)c1O)/C(N)=[NH+]/C(c1cc(C)c(C)o1)C(C)C)S(=O)[O-]
InChIInChI=1S/C25H36N4O8S3/c1-7-29(16-9-10-16)40(34,35)25-21(30)17(12-38-25)27-20(22(39(32)33)24(31)36-8-2)23(26)28-19(13(3)4)18-11-14(5)15(6)37-18/h11-13,16,19,27,30H,7-10H2,1-6H3,(H2,26,28)(H,32,33)
InChIKeyRUUAVBAGRHRHLX-UHFFFAOYSA-N
XLogP1.74
TPSA189.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
CID 59675212
N-cyclopropyl-N-ethyl-2-(ethylaminomethyl)-4-methylthiophene-3-sulfonamide
CID 102751319
1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide
CID 143076446
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
4-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-3-hydroxythiophene-2-sulfinate
CID 173488798
N-cyclopropyl-2-[(cyclopropylamino)methyl]-N-ethyl-4-methylthiophene-3-sulfonamide
CID 102751317
N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
CID 173479053
4-[cyclopropyl(ethyl)sulfamoyl]-N-methylbenzamide
CID 24679124
3-amino-N-cyclopropyl-N-ethyl-4-hydroxybenzenesulfonamide
CID 43263873
N-cyclopropyl-3-hydroxy-N-methyl-4-propan-2-ylthiophene-2-sulfonamide
CID 59654513
4-amino-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
CID 20795777
N-cyclopropyl-N-ethyl-4-(methylamino)benzenesulfonamide
CID 43264442

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate?
The IUPAC name of 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate (CID 163659910) is 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate.
What is the SMILES notation for 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate?
The canonical SMILES for 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate is CCOC(=O)C(=C(Nc1csc(S(=O)(=O)N(CC)C2CC2)c1O)/C(N)=[NH+]/C(c1cc(C)c(C)o1)C(C)C)S(=O)[O-].
What is the InChIKey of 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate?
The InChIKey is RUUAVBAGRHRHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O8S3/c1-7-29(16-9-10-16)40(34,35)25-21(30)17(12-38-25)27-20(22(39(32)33)24(31)36-8-2)23(26)28-19(13(3)4)18-11-14(5)15(6)37-18/h11-13,16,19,27,30H,7-10H2,1-6H3,(H2,26,28)(H,32,33).
What are the key properties of 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate?
4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate has a molecular weight of 616.78 g/mol, XLogP of 1.74, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[5-[cyclopropyl(ethyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]azaniumylidene-1-ethoxy-1-oxobut-2-ene-2-sulfinate is sourced from PubChem (CID 163659910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).