ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate

C19H28N2O3S2 — CID 4063465

About ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate

ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 4063465) has the molecular formula C19H28N2O3S2 and a molecular weight of 396.58 g/mol. Its IUPAC name is ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
• PubChem CID: 4063465
• Molecular Formula: C19H28N2O3S2
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.15
• IUPAC Name: ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
• SMILES: CCOC(=O)C(CC)Sc1nc2c(c(=O)n1C1CCCCC1)SC(C)C2
• InChI: InChI=1S/C19H28N2O3S2/c1-4-15(18(23)24-5-2)26-19-20-14-11-12(3)25-16(14)17(22)21(19)13-9-7-6-8-10-13/h12-13,15H,4-11H2,1-3H3
• InChIKey: XORQIFCLJKPTLB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?

The IUPAC name of ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate (CID 4063465) is ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate.

What is the SMILES notation for ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?

The canonical SMILES for ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc2c(c(=O)n1C1CCCCC1)SC(C)C2.

What is the InChIKey of ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?

The InChIKey is XORQIFCLJKPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S2/c1-4-15(18(23)24-5-2)26-19-20-14-11-12(3)25-16(14)17(22)21(19)13-9-7-6-8-10-13/h12-13,15H,4-11H2,1-3H3.

What are the key properties of ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate?

ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 396.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 4063465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).