6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C17H21N3O3S2 — CID 2442698

IUPAC6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C17H21N3O3S2/c1-3-5-20-16(22)13-10-12(4-2)25-15(13)18-17(20)24-11-14(21)19-6-8-23-9-7-19/h3,10H,1,4-9,11H2,2H3
InChIKeyDNYJPNYYBCSBNZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.16
Rot. Bonds6

About 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2442698) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2442698
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O
InChIInChI=1S/C17H21N3O3S2/c1-3-5-20-16(22)13-10-12(4-2)25-15(13)18-17(20)24-11-14(21)19-6-8-23-9-7-19/h3,10H,1,4-9,11H2,2H3
InChIKeyDNYJPNYYBCSBNZ-UHFFFAOYSA-N
XLogP2.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2442698) is 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O.
What is the InChIKey of 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DNYJPNYYBCSBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-3-5-20-16(22)13-10-12(4-2)25-15(13)18-17(20)24-11-14(21)19-6-8-23-9-7-19/h3,10H,1,4-9,11H2,2H3.
What are the key properties of 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2442698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).