ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate

C19H18BrN3O4S2 — CID 17113838

IUPACethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C
InChIInChI=1S/C19H18BrN3O4S2/c1-5-27-18(25)15-10(3)13(8-21)17(29-15)23-19(28)22-16(24)12-7-11(20)6-9(2)14(12)26-4/h6-7H,5H2,1-4H3,(H2,22,23,24,28)
InChIKeyPHTIKWXERBZTJR-UHFFFAOYSA-N
MW496.41 g/mol
LogP4.31
Rot. Bonds5

About ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 17113838) has the molecular formula C19H18BrN3O4S2 and a molecular weight of 496.41 g/mol. Its IUPAC name is ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID17113838
Molecular FormulaC19H18BrN3O4S2
Molecular Weight496.41 g/mol
Exact Mass494.99
IUPAC Nameethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C
InChIInChI=1S/C19H18BrN3O4S2/c1-5-27-18(25)15-10(3)13(8-21)17(29-15)23-19(28)22-16(24)12-7-11(20)6-9(2)14(12)26-4/h6-7H,5H2,1-4H3,(H2,22,23,24,28)
InChIKeyPHTIKWXERBZTJR-UHFFFAOYSA-N
XLogP4.31
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 17314592
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100650
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
ethyl 4-cyano-5-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 19241164
ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1397342
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate (CID 17113838) is ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C.
What is the InChIKey of ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is PHTIKWXERBZTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S2/c1-5-27-18(25)15-10(3)13(8-21)17(29-15)23-19(28)22-16(24)12-7-11(20)6-9(2)14(12)26-4/h6-7H,5H2,1-4H3,(H2,22,23,24,28).
What are the key properties of ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 496.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 17113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).