ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate

C20H18BrN3O4S2 — CID 3470418

IUPACethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)c1ccc(Br)o1
InChIInChI=1S/C20H18BrN3O4S2/c1-2-27-19(26)14-11-13(10-12-6-4-3-5-7-12)30-18(14)22-20(29)24-23-17(25)15-8-9-16(21)28-15/h3-9,11H,2,10H2,1H3,(H,23,25)(H2,22,24,29)
InChIKeySXFWFSREAORYRK-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.50
Rot. Bonds6

About ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 3470418) has the molecular formula C20H18BrN3O4S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
PubChem CID3470418
Molecular FormulaC20H18BrN3O4S2
Molecular Weight508.42 g/mol
Exact Mass506.99
IUPAC Nameethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)c1ccc(Br)o1
InChIInChI=1S/C20H18BrN3O4S2/c1-2-27-19(26)14-11-13(10-12-6-4-3-5-7-12)30-18(14)22-20(29)24-23-17(25)15-8-9-16(21)28-15/h3-9,11H,2,10H2,1H3,(H,23,25)(H2,22,24,29)
InChIKeySXFWFSREAORYRK-UHFFFAOYSA-N
XLogP4.50
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 5-benzyl-2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204968
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate (CID 3470418) is ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)c1ccc(Br)o1.
What is the InChIKey of ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is SXFWFSREAORYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4S2/c1-2-27-19(26)14-11-13(10-12-6-4-3-5-7-12)30-18(14)22-20(29)24-23-17(25)15-8-9-16(21)28-15/h3-9,11H,2,10H2,1H3,(H,23,25)(H2,22,24,29).
What are the key properties of ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 508.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 3470418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).