ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate

C22H17Cl2N3O3S — CID 167053836

IUPACethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3c(Cl)cc(Cl)cc3OCc3ccccc3)nc(N)nc2s1
InChIInChI=1S/C22H17Cl2N3O3S/c1-2-29-21(28)17-10-14-19(26-22(25)27-20(14)31-17)18-15(24)8-13(23)9-16(18)30-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,25,26,27)
InChIKeyKQLNDROPEAXQRV-UHFFFAOYSA-N
MW474.37 g/mol
LogP6.00
Rot. Bonds6

About ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 167053836) has the molecular formula C22H17Cl2N3O3S and a molecular weight of 474.37 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID167053836
Molecular FormulaC22H17Cl2N3O3S
Molecular Weight474.37 g/mol
Exact Mass473.04
IUPAC Nameethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3c(Cl)cc(Cl)cc3OCc3ccccc3)nc(N)nc2s1
InChIInChI=1S/C22H17Cl2N3O3S/c1-2-29-21(28)17-10-14-19(26-22(25)27-20(14)31-17)18-15(24)8-13(23)9-16(18)30-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,25,26,27)
InChIKeyKQLNDROPEAXQRV-UHFFFAOYSA-N
XLogP6.00
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 11232887
ethyl 2-amino-4-(2,4-dichloro-5-hydroxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519282
ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519335
ethyl 2-amino-4-(2-phenylethenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 68595341
ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519167
ethyl 2-benzyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 68663388
ethyl 2-amino-4-(3-fluorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519314
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
2-amino-4-[2,4-dichloro-5-(pyridin-2-ylmethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519264
2-amino-4-(2,6-dimethylphenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359320
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CID 163508236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 167053836) is ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(-c3c(Cl)cc(Cl)cc3OCc3ccccc3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KQLNDROPEAXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S/c1-2-29-21(28)17-10-14-19(26-22(25)27-20(14)31-17)18-15(24)8-13(23)9-16(18)30-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,25,26,27).
What are the key properties of ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 474.37 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,4-dichloro-6-phenylmethoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167053836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).