ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate

C27H25N3O3S2 — CID 46305026

IUPACethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C27H25N3O3S2/c1-3-22(35-23-15-21(28-17-29-23)19-13-9-6-10-14-19)25(31)30-26-24(27(32)33-4-2)20(16-34-26)18-11-7-5-8-12-18/h5-17,22H,3-4H2,1-2H3,(H,30,31)
InChIKeyYVVNPRWAWJGMIE-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.56
Rot. Bonds9

About ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate (PubChem CID 46305026) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
PubChem CID46305026
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Nameethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C27H25N3O3S2/c1-3-22(35-23-15-21(28-17-29-23)19-13-9-6-10-14-19)25(31)30-26-24(27(32)33-4-2)20(16-34-26)18-11-7-5-8-12-18/h5-17,22H,3-4H2,1-2H3,(H,30,31)
InChIKeyYVVNPRWAWJGMIE-UHFFFAOYSA-N
XLogP6.56
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305021
4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46305013
ethyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4-phenylthiophene-3-carboxylate
CID 46303989
ethyl 1-phenyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]pyrazole-4-carboxylate
CID 46304933
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
N-(2-fluorophenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300902
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
6-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897910
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate (CID 46305026) is ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1cc(-c2ccccc2)ncn1.
What is the InChIKey of ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The InChIKey is YVVNPRWAWJGMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-3-22(35-23-15-21(28-17-29-23)19-13-9-6-10-14-19)25(31)30-26-24(27(32)33-4-2)20(16-34-26)18-11-7-5-8-12-18/h5-17,22H,3-4H2,1-2H3,(H,30,31).
What are the key properties of ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46305026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).