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

C17H16N2O3S3 — CID 7565388

IUPACethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(SC)cc2)c(SC#N)c1C
InChIInChI=1S/C17H16N2O3S3/c1-4-22-17(21)14-10(2)13(24-9-18)16(25-14)19-15(20)11-5-7-12(23-3)8-6-11/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyRPNNVDVCYKCEDP-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.78
Rot. Bonds6

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

ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate (PubChem CID 7565388) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
PubChem CID7565388
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC Nameethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(SC)cc2)c(SC#N)c1C
InChIInChI=1S/C17H16N2O3S3/c1-4-22-17(21)14-10(2)13(24-9-18)16(25-14)19-15(20)11-5-7-12(23-3)8-6-11/h5-8H,4H2,1-3H3,(H,19,20)
InChIKeyRPNNVDVCYKCEDP-UHFFFAOYSA-N
XLogP4.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
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-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
CID 16833670
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43969036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate (CID 7565388) is ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(SC)cc2)c(SC#N)c1C.
What is the InChIKey of ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is RPNNVDVCYKCEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-4-22-17(21)14-10(2)13(24-9-18)16(25-14)19-15(20)11-5-7-12(23-3)8-6-11/h5-8H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate?
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 392.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 7565388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).