3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C34H41N3O6S — CID 170141667

IUPAC3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-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)OC1CC2CC(O)(C3CC3)CC2C1
InChIInChI=1S/C34H41N3O6S/c1-19-27-30(38)37(33(2,3)4)32(39)36(31(27)44-28(19)29-35-12-13-42-29)18-26(24-8-6-7-9-25(24)41-5)43-23-14-20-16-34(40,22-10-11-22)17-21(20)15-23/h6-9,12-13,20-23,26,40H,10-11,14-18H2,1-5H3
InChIKeyCMJQKANMKSRPKK-UHFFFAOYSA-N
MW619.78 g/mol
LogP6.04
Rot. Bonds8

About 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 170141667) has the molecular formula C34H41N3O6S and a molecular weight of 619.78 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID170141667
Molecular FormulaC34H41N3O6S
Molecular Weight619.78 g/mol
Exact Mass619.27
IUPAC Name3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-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)OC1CC2CC(O)(C3CC3)CC2C1
InChIInChI=1S/C34H41N3O6S/c1-19-27-30(38)37(33(2,3)4)32(39)36(31(27)44-28(19)29-35-12-13-42-29)18-26(24-8-6-7-9-25(24)41-5)43-23-14-20-16-34(40,22-10-11-22)17-21(20)15-23/h6-9,12-13,20-23,26,40H,10-11,14-18H2,1-5H3
InChIKeyCMJQKANMKSRPKK-UHFFFAOYSA-N
XLogP6.04
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-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-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 170141667) is 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-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-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-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-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-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)OC1CC2CC(O)(C3CC3)CC2C1.
What is the InChIKey of 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CMJQKANMKSRPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6S/c1-19-27-30(38)37(33(2,3)4)32(39)36(31(27)44-28(19)29-35-12-13-42-29)18-26(24-8-6-7-9-25(24)41-5)43-23-14-20-16-34(40,22-10-11-22)17-21(20)15-23/h6-9,12-13,20-23,26,40H,10-11,14-18H2,1-5H3.
What are the key properties of 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 619.78 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170141667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).