2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H23N3O3S2 — CID 1123742

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H23N3O3S2/c1-2-7-22-18(24)16-13-5-3-4-6-14(13)27-17(16)20-19(22)26-12-15(23)21-8-10-25-11-9-21/h2H,1,3-12H2
InChIKeyIDAOLSYPUXDLGS-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.47
Rot. Bonds5

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1123742) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1123742
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H23N3O3S2/c1-2-7-22-18(24)16-13-5-3-4-6-14(13)27-17(16)20-19(22)26-12-15(23)21-8-10-25-11-9-21/h2H,1,3-12H2
InChIKeyIDAOLSYPUXDLGS-UHFFFAOYSA-N
XLogP2.47
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.47
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 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1123742) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is IDAOLSYPUXDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-2-7-22-18(24)16-13-5-3-4-6-14(13)27-17(16)20-19(22)26-12-15(23)21-8-10-25-11-9-21/h2H,1,3-12H2.
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 405.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1123742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).