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

C19H28N2O3S2 — CID 4063465

IUPACethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)n1C1CCCCC1)SC(C)C2
InChIInChI=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
InChIKeyXORQIFCLJKPTLB-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.22
Rot. Bonds6

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 Nameethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID4063465
Molecular FormulaC19H28N2O3S2
Molecular Weight396.58 g/mol
Exact Mass396.15
IUPAC Nameethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)n1C1CCCCC1)SC(C)C2
InChIInChI=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
InChIKeyXORQIFCLJKPTLB-UHFFFAOYSA-N
XLogP4.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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).