ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate

C22H25N3O6S3 — CID 16833670

IUPACethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c(SC#N)c1C
InChIInChI=1S/C22H25N3O6S3/c1-4-30-22(27)19-14(2)18(32-13-23)21(33-19)24-20(26)15-7-9-17(10-8-15)34(28,29)25(3)12-16-6-5-11-31-16/h7-10,16H,4-6,11-12H2,1-3H3,(H,24,26)
InChIKeyRSQFMMIAJHKBOM-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.86
Rot. Bonds9

About ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate

ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate (PubChem CID 16833670) has the molecular formula C22H25N3O6S3 and a molecular weight of 523.66 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
PubChem CID16833670
Molecular FormulaC22H25N3O6S3
Molecular Weight523.66 g/mol
Exact Mass523.09
IUPAC Nameethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c(SC#N)c1C
InChIInChI=1S/C22H25N3O6S3/c1-4-30-22(27)19-14(2)18(32-13-23)21(33-19)24-20(26)15-7-9-17(10-8-15)34(28,29)25(3)12-16-6-5-11-31-16/h7-10,16H,4-6,11-12H2,1-3H3,(H,24,26)
InChIKeyRSQFMMIAJHKBOM-UHFFFAOYSA-N
XLogP3.86
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate (CID 16833670) is ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c(SC#N)c1C.
What is the InChIKey of ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is RSQFMMIAJHKBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S3/c1-4-30-22(27)19-14(2)18(32-13-23)21(33-19)24-20(26)15-7-9-17(10-8-15)34(28,29)25(3)12-16-6-5-11-31-16/h7-10,16H,4-6,11-12H2,1-3H3,(H,24,26).
What are the key properties of ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate?
ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 16833670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).