ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate

C18H15Br2N3O4S2 — CID 17314592

IUPACethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C
InChIInChI=1S/C18H15Br2N3O4S2/c1-4-27-17(25)14-8(2)11(7-21)16(29-14)23-18(28)22-15(24)10-5-9(19)6-12(20)13(10)26-3/h5-6H,4H2,1-3H3,(H2,22,23,24,28)
InChIKeyAMTJRPOOMPKUBQ-UHFFFAOYSA-N
MW561.28 g/mol
LogP4.77
Rot. Bonds5

About ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate (PubChem CID 17314592) has the molecular formula C18H15Br2N3O4S2 and a molecular weight of 561.28 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
PubChem CID17314592
Molecular FormulaC18H15Br2N3O4S2
Molecular Weight561.28 g/mol
Exact Mass558.89
IUPAC Nameethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C
InChIInChI=1S/C18H15Br2N3O4S2/c1-4-27-17(25)14-8(2)11(7-21)16(29-14)23-18(28)22-15(24)10-5-9(19)6-12(20)13(10)26-3/h5-6H,4H2,1-3H3,(H2,22,23,24,28)
InChIKeyAMTJRPOOMPKUBQ-UHFFFAOYSA-N
XLogP4.77
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.28
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17113838
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
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
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
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate (CID 17314592) is ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is AMTJRPOOMPKUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O4S2/c1-4-27-17(25)14-8(2)11(7-21)16(29-14)23-18(28)22-15(24)10-5-9(19)6-12(20)13(10)26-3/h5-6H,4H2,1-3H3,(H2,22,23,24,28).
What are the key properties of ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 561.28 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 17314592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).