ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate

C22H30N4O8S3 — CID 135996533

IUPACethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2csc(S(=O)(=O)N(CC)CC)c2O)/C(=N/[C@H](CC)c2ccc(C)o2)NS1(=O)=O
InChIInChI=1S/C22H30N4O8S3/c1-6-14(16-11-10-13(5)34-16)24-20-17(19(21(28)33-9-4)36(29,30)25-20)23-15-12-35-22(18(15)27)37(31,32)26(7-2)8-3/h10-12,14,23,27H,6-9H2,1-5H3,(H,24,25)/t14-/m1/s1
InChIKeyYRLKPLUONGGUKS-CQSZACIVSA-N
MW574.70 g/mol
LogP3.06
Rot. Bonds11

About ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate

ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate (PubChem CID 135996533) has the molecular formula C22H30N4O8S3 and a molecular weight of 574.70 g/mol. Its IUPAC name is ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate
PubChem CID135996533
Molecular FormulaC22H30N4O8S3
Molecular Weight574.70 g/mol
Exact Mass574.12
IUPAC Nameethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2csc(S(=O)(=O)N(CC)CC)c2O)/C(=N/[C@H](CC)c2ccc(C)o2)NS1(=O)=O
InChIInChI=1S/C22H30N4O8S3/c1-6-14(16-11-10-13(5)34-16)24-20-17(19(21(28)33-9-4)36(29,30)25-20)23-15-12-35-22(18(15)27)37(31,32)26(7-2)8-3/h10-12,14,23,27H,6-9H2,1-5H3,(H,24,25)/t14-/m1/s1
InChIKeyYRLKPLUONGGUKS-CQSZACIVSA-N
XLogP3.06
TPSA167.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate (CID 135996533) is ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate is CCOC(=O)C1=C(Nc2csc(S(=O)(=O)N(CC)CC)c2O)/C(=N/[C@H](CC)c2ccc(C)o2)NS1(=O)=O.
What is the InChIKey of ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate?
The InChIKey is YRLKPLUONGGUKS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H30N4O8S3/c1-6-14(16-11-10-13(5)34-16)24-20-17(19(21(28)33-9-4)36(29,30)25-20)23-15-12-35-22(18(15)27)37(31,32)26(7-2)8-3/h10-12,14,23,27H,6-9H2,1-5H3,(H,24,25)/t14-/m1/s1.
What are the key properties of ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate?
ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(diethylsulfamoyl)-4-hydroxythiophen-3-yl]amino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 135996533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).