4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine

C21H25ClN2O2S — CID 7128529

IUPAC4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(Cl)c3c(C[C@@H](C)CC)c(C)sc3n2)cc1OC
InChIInChI=1S/C21H25ClN2O2S/c1-6-12(3)10-15-13(4)27-21-18(15)19(22)23-20(24-21)14-8-9-16(26-7-2)17(11-14)25-5/h8-9,11-12H,6-7,10H2,1-5H3/t12-/m0/s1
InChIKeyKHZYOKOAXKIQQE-LBPRGKRZSA-N
MW404.96 g/mol
LogP6.32
Rot. Bonds7

About 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine

4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine (PubChem CID 7128529) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine
PubChem CID7128529
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(Cl)c3c(C[C@@H](C)CC)c(C)sc3n2)cc1OC
InChIInChI=1S/C21H25ClN2O2S/c1-6-12(3)10-15-13(4)27-21-18(15)19(22)23-20(24-21)14-8-9-16(26-7-2)17(11-14)25-5/h8-9,11-12H,6-7,10H2,1-5H3/t12-/m0/s1
InChIKeyKHZYOKOAXKIQQE-LBPRGKRZSA-N
XLogP6.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[2-(4-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427189
4-chloro-2-(2-ethoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 115532938
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981
4-chloro-2-(3,4-difluorophenyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43658628
[2-(4-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427187
4-chloro-2-(3-methoxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43519226
5-(1-chloroethyl)-2-(3,4-dimethoxyphenyl)-4-methylpyrimidine
CID 62771213
4-chloro-11-(3,4-dimethoxyphenyl)-6-ethoxy-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59755067
(1S)-1-[2-(3,4-dimethoxyphenyl)-4-methylpyrimidin-5-yl]ethanol
CID 103431547
4-chloro-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine
CID 43557828
2,5-bis(4-ethoxy-3-methoxyphenyl)-3,4-dimethylfuran
CID 11069311
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine (CID 7128529) is 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine is CCOc1ccc(-c2nc(Cl)c3c(C[C@@H](C)CC)c(C)sc3n2)cc1OC.
What is the InChIKey of 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine?
The InChIKey is KHZYOKOAXKIQQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-6-12(3)10-15-13(4)27-21-18(15)19(22)23-20(24-21)14-8-9-16(26-7-2)17(11-14)25-5/h8-9,11-12H,6-7,10H2,1-5H3/t12-/m0/s1.
What are the key properties of 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine?
4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine has a molecular weight of 404.96 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-[(2S)-2-methylbutyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 7128529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).