ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

C18H18N2O5S3 — CID 41044609

IUPACethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)c(SC#N)c1C
InChIInChI=1S/C18H18N2O5S3/c1-4-25-18(22)15-11(3)14(26-10-19)17(27-15)20-16(21)12-6-8-13(9-7-12)28(23,24)5-2/h6-9H,4-5H2,1-3H3,(H,20,21)
InChIKeyFDVSPKBPGPGXAC-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.85
Rot. Bonds7

About ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 41044609) has the molecular formula C18H18N2O5S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID41044609
Molecular FormulaC18H18N2O5S3
Molecular Weight438.55 g/mol
Exact Mass438.04
IUPAC Nameethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)c(SC#N)c1C
InChIInChI=1S/C18H18N2O5S3/c1-4-25-18(22)15-11(3)14(26-10-19)17(27-15)20-16(21)12-6-8-13(9-7-12)28(23,24)5-2/h6-9H,4-5H2,1-3H3,(H,20,21)
InChIKeyFDVSPKBPGPGXAC-UHFFFAOYSA-N
XLogP3.85
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23820887
ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23824993
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
CID 16833670
ethyl 5-[4-(4-chlorophenyl)sulfonylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41319665
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 41044609) is ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)c(SC#N)c1C.
What is the InChIKey of ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is FDVSPKBPGPGXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S3/c1-4-25-18(22)15-11(3)14(26-10-19)17(27-15)20-16(21)12-6-8-13(9-7-12)28(23,24)5-2/h6-9H,4-5H2,1-3H3,(H,20,21).
What are the key properties of ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 41044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).