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

C22H28N4O8S3 — CID 11330590

IUPACethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(N[C@H](CC)c2ccc(C)o2)C(Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)=NS1(=O)=O
InChIInChI=1S/C22H28N4O8S3/c1-5-14(16-10-7-12(3)34-16)23-17-19(21(28)33-6-2)36(29,30)25-20(17)24-15-11-35-22(18(15)27)37(31,32)26(4)13-8-9-13/h7,10-11,13-14,23,27H,5-6,8-9H2,1-4H3,(H,24,25)/t14-/m1/s1
InChIKeySNBZSTVKRXZZIL-CQSZACIVSA-N
MW572.69 g/mol
LogP2.81
Rot. Bonds10

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

ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate (PubChem CID 11330590) has the molecular formula C22H28N4O8S3 and a molecular weight of 572.69 g/mol. Its IUPAC name is ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate
PubChem CID11330590
Molecular FormulaC22H28N4O8S3
Molecular Weight572.69 g/mol
Exact Mass572.11
IUPAC Nameethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)C1=C(N[C@H](CC)c2ccc(C)o2)C(Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)=NS1(=O)=O
InChIInChI=1S/C22H28N4O8S3/c1-5-14(16-10-7-12(3)34-16)23-17-19(21(28)33-6-2)36(29,30)25-20(17)24-15-11-35-22(18(15)27)37(31,32)26(4)13-8-9-13/h7,10-11,13-14,23,27H,5-6,8-9H2,1-4H3,(H,24,25)/t14-/m1/s1
InChIKeySNBZSTVKRXZZIL-CQSZACIVSA-N
XLogP2.81
TPSA167.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate (CID 11330590) is ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate is CCOC(=O)C1=C(N[C@H](CC)c2ccc(C)o2)C(Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)=NS1(=O)=O.
What is the InChIKey of ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
The InChIKey is SNBZSTVKRXZZIL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28N4O8S3/c1-5-14(16-10-7-12(3)34-16)23-17-19(21(28)33-6-2)36(29,30)25-20(17)24-15-11-35-22(18(15)27)37(31,32)26(4)13-8-9-13/h7,10-11,13-14,23,27H,5-6,8-9H2,1-4H3,(H,24,25)/t14-/m1/s1.
What are the key properties of ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate?
ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate has a molecular weight of 572.69 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[cyclopropyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 11330590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).