ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H28N2O5S2 — CID 4049778

IUPACethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccccc3OC)c(=O)c2c1C
InChIInChI=1S/C24H28N2O5S2/c1-7-31-22(29)19-14(2)18-20(33-19)25-23(32-13-17(27)24(3,4)5)26(21(18)28)12-15-10-8-9-11-16(15)30-6/h8-11H,7,12-13H2,1-6H3
InChIKeyXQHXEXOWPOPVHF-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.71
Rot. Bonds8

About ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4049778) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4049778
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Nameethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccccc3OC)c(=O)c2c1C
InChIInChI=1S/C24H28N2O5S2/c1-7-31-22(29)19-14(2)18-20(33-19)25-23(32-13-17(27)24(3,4)5)26(21(18)28)12-15-10-8-9-11-16(15)30-6/h8-11H,7,12-13H2,1-6H3
InChIKeyXQHXEXOWPOPVHF-UHFFFAOYSA-N
XLogP4.71
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4049778) is ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccccc3OC)c(=O)c2c1C.
What is the InChIKey of ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XQHXEXOWPOPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-7-31-22(29)19-14(2)18-20(33-19)25-23(32-13-17(27)24(3,4)5)26(21(18)28)12-15-10-8-9-11-16(15)30-6/h8-11H,7,12-13H2,1-6H3.
What are the key properties of ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4049778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).