ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate

C27H25N3O3S — CID 71076419

IUPACethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C#Cc2csc3c(Nc4cc(C)c(C)c(OC)c4)ncnc23)c1
InChIInChI=1S/C27H25N3O3S/c1-6-33-27(31)20-8-7-16(2)19(12-20)9-10-21-14-34-25-24(21)28-15-29-26(25)30-22-11-17(3)18(4)23(13-22)32-5/h7-8,11-15H,6H2,1-5H3,(H,28,29,30)
InChIKeyRDPITQSSCWBNFY-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.95
Rot. Bonds5

About ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate

ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate (PubChem CID 71076419) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate
PubChem CID71076419
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Nameethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C#Cc2csc3c(Nc4cc(C)c(C)c(OC)c4)ncnc23)c1
InChIInChI=1S/C27H25N3O3S/c1-6-33-27(31)20-8-7-16(2)19(12-20)9-10-21-14-34-25-24(21)28-15-29-26(25)30-22-11-17(3)18(4)23(13-22)32-5/h7-8,11-15H,6H2,1-5H3,(H,28,29,30)
InChIKeyRDPITQSSCWBNFY-UHFFFAOYSA-N
XLogP5.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
CID 67327363
3-amino-N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)benzamide
CID 130182559
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147
4-(4-ethoxycarbonyl-2-methoxyphenoxy)-2-methylidene-4-oxobutanoic acid
CID 90778128
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate?
The IUPAC name of ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate (CID 71076419) is ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(C#Cc2csc3c(Nc4cc(C)c(C)c(OC)c4)ncnc23)c1.
What is the InChIKey of ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate?
The InChIKey is RDPITQSSCWBNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-6-33-27(31)20-8-7-16(2)19(12-20)9-10-21-14-34-25-24(21)28-15-29-26(25)30-22-11-17(3)18(4)23(13-22)32-5/h7-8,11-15H,6H2,1-5H3,(H,28,29,30).
What are the key properties of ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate?
ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate has a molecular weight of 471.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(3-methoxy-4,5-dimethylanilino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylbenzoate is sourced from PubChem (CID 71076419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).