3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C33H43N3O5S — CID 170142311

IUPAC3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC(C)C(C)(C)C1(C)C
InChIInChI=1S/C33H43N3O5S/c1-19-17-24(33(8,9)32(19,6)7)41-23(21-13-11-12-14-22(21)39-10)18-35-29-25(28(37)36(30(35)38)31(3,4)5)20(2)26(42-29)27-34-15-16-40-27/h11-16,19,23-24H,17-18H2,1-10H3/t19?,23?,24-/m0/s1
InChIKeyVYOMNNAHMPYQQV-TVNWEXPRSA-N
MW593.79 g/mol
LogP7.17
Rot. Bonds7

About 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 170142311) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID170142311
Molecular FormulaC33H43N3O5S
Molecular Weight593.79 g/mol
Exact Mass593.29
IUPAC Name3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC(C)C(C)(C)C1(C)C
InChIInChI=1S/C33H43N3O5S/c1-19-17-24(33(8,9)32(19,6)7)41-23(21-13-11-12-14-22(21)39-10)18-35-29-25(28(37)36(30(35)38)31(3,4)5)20(2)26(42-29)27-34-15-16-40-27/h11-16,19,23-24H,17-18H2,1-10H3/t19?,23?,24-/m0/s1
InChIKeyVYOMNNAHMPYQQV-TVNWEXPRSA-N
XLogP7.17
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 170142311) is 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC(C)C(C)(C)C1(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VYOMNNAHMPYQQV-TVNWEXPRSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-19-17-24(33(8,9)32(19,6)7)41-23(21-13-11-12-14-22(21)39-10)18-35-29-25(28(37)36(30(35)38)31(3,4)5)20(2)26(42-29)27-34-15-16-40-27/h11-16,19,23-24H,17-18H2,1-10H3/t19?,23?,24-/m0/s1.
What are the key properties of 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 593.79 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(2-methoxyphenyl)-2-[(1S)-2,2,3,3,4-pentamethylcyclopentyl]oxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170142311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).