ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

C28H23N3O4S2 — CID 44636762

IUPACethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C28H23N3O4S2/c1-3-35-28(34)24-21(18-11-9-17(2)10-12-18)15-36-26(24)30-23(32)14-31-16-29-25-20(27(31)33)13-22(37-25)19-7-5-4-6-8-19/h4-13,15-16H,3,14H2,1-2H3,(H,30,32)
InChIKeyREEPOLSDMBETFA-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.98
Rot. Bonds7

About ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 44636762) has the molecular formula C28H23N3O4S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID44636762
Molecular FormulaC28H23N3O4S2
Molecular Weight529.64 g/mol
Exact Mass529.11
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C28H23N3O4S2/c1-3-35-28(34)24-21(18-11-9-17(2)10-12-18)15-36-26(24)30-23(32)14-31-16-29-25-20(27(31)33)13-22(37-25)19-7-5-4-6-8-19/h4-13,15-16H,3,14H2,1-2H3,(H,30,32)
InChIKeyREEPOLSDMBETFA-UHFFFAOYSA-N
XLogP5.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 40823862
ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 44636165
ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 44636501
ethyl 4-(4-chlorophenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 40823861
N-(2-fluoro-4-methylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9455084
ethyl 4-phenyl-2-[[2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 39768380
ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2109734
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 17429790
2-[[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 2076409
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 44636762) is ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is REEPOLSDMBETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S2/c1-3-35-28(34)24-21(18-11-9-17(2)10-12-18)15-36-26(24)30-23(32)14-31-16-29-25-20(27(31)33)13-22(37-25)19-7-5-4-6-8-19/h4-13,15-16H,3,14H2,1-2H3,(H,30,32).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 44636762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).