ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate

C27H19BrN2O4S — CID 19289158

IUPACethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC
InChIInChI=1S/C27H19BrN2O4S/c1-2-33-27(32)23-21(16-7-10-17(28)11-8-16)14-35-26(23)30-25(31)20-13-19-18-6-4-3-5-15(18)9-12-22(19)34-24(20)29/h3-14,29H,2H2,1H3,(H,30,31)/b29-24-
InChIKeyRSQCJKJSEGUJHB-OLFWJLLRSA-N
MW547.43 g/mol
LogP6.99
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19289158) has the molecular formula C27H19BrN2O4S and a molecular weight of 547.43 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19289158
Molecular FormulaC27H19BrN2O4S
Molecular Weight547.43 g/mol
Exact Mass546.02
IUPAC Nameethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC
InChIInChI=1S/C27H19BrN2O4S/c1-2-33-27(32)23-21(16-7-10-17(28)11-8-16)14-35-26(23)30-25(31)20-13-19-18-6-4-3-5-15(18)9-12-22(19)34-24(20)29/h3-14,29H,2H2,1H3,(H,30,31)/b29-24-
InChIKeyRSQCJKJSEGUJHB-OLFWJLLRSA-N
XLogP6.99
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.43
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132762
methyl 2-[(8-ethoxy-2-iminochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17281923
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 4863546
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3483390
3-imino-N-(4-propan-2-ylphenyl)benzo[f]chromene-2-carboxamide
CID 19573949
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 2-[(2-methylfuran-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4172263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate (CID 19289158) is ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate is [H]/N=c1\oc2ccc3ccccc3c2cc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is RSQCJKJSEGUJHB-OLFWJLLRSA-N. The full InChI is InChI=1S/C27H19BrN2O4S/c1-2-33-27(32)23-21(16-7-10-17(28)11-8-16)14-35-26(23)30-25(31)20-13-19-18-6-4-3-5-15(18)9-12-22(19)34-24(20)29/h3-14,29H,2H2,1H3,(H,30,31)/b29-24-.
What are the key properties of ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 547.43 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19289158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).