ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate

C26H21BrN2O3S2 — CID 4863546

IUPACethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C26H21BrN2O3S2/c1-2-32-25(31)23-21(17-10-12-19(27)13-11-17)15-34-24(23)29-26(33)28-22(30)14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13,15H,2,14H2,1H3,(H2,28,29,30,33)
InChIKeyPVCFDMZVHQAQOQ-UHFFFAOYSA-N
MW553.50 g/mol
LogP6.56
Rot. Bonds6

About ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 4863546) has the molecular formula C26H21BrN2O3S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID4863546
Molecular FormulaC26H21BrN2O3S2
Molecular Weight553.50 g/mol
Exact Mass552.02
IUPAC Nameethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C26H21BrN2O3S2/c1-2-32-25(31)23-21(17-10-12-19(27)13-11-17)15-34-24(23)29-26(33)28-22(30)14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13,15H,2,14H2,1H3,(H2,28,29,30,33)
InChIKeyPVCFDMZVHQAQOQ-UHFFFAOYSA-N
XLogP6.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxylate
CID 19188053
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189003
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19189121
ethyl 4-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate (CID 4863546) is ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)Cc1cccc2ccccc12.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is PVCFDMZVHQAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O3S2/c1-2-32-25(31)23-21(17-10-12-19(27)13-11-17)15-34-24(23)29-26(33)28-22(30)14-18-8-5-7-16-6-3-4-9-20(16)18/h3-13,15H,2,14H2,1H3,(H2,28,29,30,33).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 553.50 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 4863546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).