6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C19H26N4O3S2 — CID 42947946

IUPAC6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCCOC)c(SC(C)c3nc(C(C)C)no3)nc2s1
InChIInChI=1S/C19H26N4O3S2/c1-6-13-10-14-17(28-13)21-19(23(18(14)24)8-7-9-25-5)27-12(4)16-20-15(11(2)3)22-26-16/h10-12H,6-9H2,1-5H3
InChIKeyMRYLTZDXAHHDIJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.42
Rot. Bonds9

About 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 42947946) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID42947946
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCCOC)c(SC(C)c3nc(C(C)C)no3)nc2s1
InChIInChI=1S/C19H26N4O3S2/c1-6-13-10-14-17(28-13)21-19(23(18(14)24)8-7-9-25-5)27-12(4)16-20-15(11(2)3)22-26-16/h10-12H,6-9H2,1-5H3
InChIKeyMRYLTZDXAHHDIJ-UHFFFAOYSA-N
XLogP4.42
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 42947946) is 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CCCOC)c(SC(C)c3nc(C(C)C)no3)nc2s1.
What is the InChIKey of 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MRYLTZDXAHHDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-6-13-10-14-17(28-13)21-19(23(18(14)24)8-7-9-25-5)27-12(4)16-20-15(11(2)3)22-26-16/h10-12H,6-9H2,1-5H3.
What are the key properties of 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).