2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H22N4O2S2 — CID 60564931

IUPAC2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2noc(C3CC3)n2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C20H22N4O2S2/c1-3-8-24-19(25)16-13-7-4-11(2)9-14(13)28-18(16)22-20(24)27-10-15-21-17(26-23-15)12-5-6-12/h3,11-12H,1,4-10H2,2H3
InChIKeyMZQYXVUHVSHESR-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.32
Rot. Bonds6

About 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 60564931) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID60564931
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2noc(C3CC3)n2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C20H22N4O2S2/c1-3-8-24-19(25)16-13-7-4-11(2)9-14(13)28-18(16)22-20(24)27-10-15-21-17(26-23-15)12-5-6-12/h3,11-12H,1,4-10H2,2H3
InChIKeyMZQYXVUHVSHESR-UHFFFAOYSA-N
XLogP4.32
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
(7S)-7-methyl-2-(2-oxopropylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7168092
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3591123
(7R)-2-[(4-fluorophenyl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170591
(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170597
7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42891038
(2S)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 2579064
(7R)-7-methyl-2-phenacylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1241159
(7S)-2-[(4S)-4-hydroxypentyl]sulfanyl-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99796666
(6R)-6-methyl-3-prop-2-enyl-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40651019
N-cyclohexyl-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4013353
2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112795344

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 60564931) is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2noc(C3CC3)n2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MZQYXVUHVSHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-3-8-24-19(25)16-13-7-4-11(2)9-14(13)28-18(16)22-20(24)27-10-15-21-17(26-23-15)12-5-6-12/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60564931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).