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

C30H29N3O2S2 — CID 110502509

IUPACethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1Nc1ncnc2scc(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C30H29N3O2S2/c1-6-35-30(34)26-24(22-12-7-18(4)13-19(22)5)15-37-29(26)33-27-25-23(14-36-28(25)32-16-31-27)21-10-8-20(9-11-21)17(2)3/h7-17H,6H2,1-5H3,(H,31,32,33)
InChIKeyNYLMWQGPUBFNDP-UHFFFAOYSA-N
MW527.72 g/mol
LogP8.75
Rot. Bonds7

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

ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 110502509) has the molecular formula C30H29N3O2S2 and a molecular weight of 527.72 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
PubChem CID110502509
Molecular FormulaC30H29N3O2S2
Molecular Weight527.72 g/mol
Exact Mass527.17
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1Nc1ncnc2scc(-c3ccc(C(C)C)cc3)c12
InChIInChI=1S/C30H29N3O2S2/c1-6-35-30(34)26-24(22-12-7-18(4)13-19(22)5)15-37-29(26)33-27-25-23(14-36-28(25)32-16-31-27)21-10-8-20(9-11-21)17(2)3/h7-17H,6H2,1-5H3,(H,31,32,33)
InChIKeyNYLMWQGPUBFNDP-UHFFFAOYSA-N
XLogP8.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 5-phenyl-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 110502448
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
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-(5-methyl-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499100
N-(2,4-dimethylphenyl)-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011311
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
ethyl 4-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 110496287
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110502520
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 110502509) is ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1Nc1ncnc2scc(-c3ccc(C(C)C)cc3)c12.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
The InChIKey is NYLMWQGPUBFNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S2/c1-6-35-30(34)26-24(22-12-7-18(4)13-19(22)5)15-37-29(26)33-27-25-23(14-36-28(25)32-16-31-27)21-10-8-20(9-11-21)17(2)3/h7-17H,6H2,1-5H3,(H,31,32,33).
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 527.72 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110502509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).