ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate

C28H25N3O2S2 — CID 110502448

IUPACethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1Nc1ncnc2scc(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C28H25N3O2S2/c1-4-33-28(32)21-14-23(20-8-6-5-7-9-20)35-26(21)31-25-24-22(15-34-27(24)30-16-29-25)19-12-10-18(11-13-19)17(2)3/h5-17H,4H2,1-3H3,(H,29,30,31)
InChIKeyZYHHPLAIBQAQJF-UHFFFAOYSA-N
MW499.66 g/mol
LogP8.13
Rot. Bonds7

About ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 110502448) has the molecular formula C28H25N3O2S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
PubChem CID110502448
Molecular FormulaC28H25N3O2S2
Molecular Weight499.66 g/mol
Exact Mass499.14
IUPAC Nameethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1Nc1ncnc2scc(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C28H25N3O2S2/c1-4-33-28(32)21-14-23(20-8-6-5-7-9-20)35-26(21)31-25-24-22(15-34-27(24)30-16-29-25)19-12-10-18(11-13-19)17(2)3/h5-17H,4H2,1-3H3,(H,29,30,31)
InChIKeyZYHHPLAIBQAQJF-UHFFFAOYSA-N
XLogP8.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502509
4-O-ethyl 2-O-(2-phenylethyl) 3-methyl-5-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-2,4-dicarboxylate
CID 110502508
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
N-(2-propan-2-ylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695510
N-(5-methyl-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499100
ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 110496287
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
CID 28695432
N-(2-phenoxyphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695605
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 110502448) is ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1Nc1ncnc2scc(-c3ccc(C(C)C)cc3)c12.
What is the InChIKey of ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The InChIKey is ZYHHPLAIBQAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S2/c1-4-33-28(32)21-14-23(20-8-6-5-7-9-20)35-26(21)31-25-24-22(15-34-27(24)30-16-29-25)19-12-10-18(11-13-19)17(2)3/h5-17H,4H2,1-3H3,(H,29,30,31).
What are the key properties of ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110502448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).