ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate

C25H21NO4S2 — CID 18863261

IUPACethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(CSc2ccccc2)o1
InChIInChI=1S/C25H21NO4S2/c1-2-29-25(28)22-20(17-9-5-3-6-10-17)16-32-24(22)26-23(27)21-14-13-18(30-21)15-31-19-11-7-4-8-12-19/h3-14,16H,2,15H2,1H3,(H,26,27)
InChIKeyMYBYMIJJUMNXIP-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.73
Rot. Bonds8

About ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 18863261) has the molecular formula C25H21NO4S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID18863261
Molecular FormulaC25H21NO4S2
Molecular Weight463.58 g/mol
Exact Mass463.09
IUPAC Nameethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(CSc2ccccc2)o1
InChIInChI=1S/C25H21NO4S2/c1-2-29-25(28)22-20(17-9-5-3-6-10-17)16-32-24(22)26-23(27)21-14-13-18(30-21)15-31-19-11-7-4-8-12-19/h3-14,16H,2,15H2,1H3,(H,26,27)
InChIKeyMYBYMIJJUMNXIP-UHFFFAOYSA-N
XLogP6.73
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 16649000
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4116985
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
ethyl 2-[[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18909421
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate (CID 18863261) is ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(CSc2ccccc2)o1.
What is the InChIKey of ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is MYBYMIJJUMNXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S2/c1-2-29-25(28)22-20(17-9-5-3-6-10-17)16-32-24(22)26-23(27)21-14-13-18(30-21)15-31-19-11-7-4-8-12-19/h3-14,16H,2,15H2,1H3,(H,26,27).
What are the key properties of ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 18863261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).