3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19N3O2S3 — CID 127031269

IUPAC3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)Cn1c(SCC(=O)c2nccs2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H19N3O2S3/c1-11(2)9-22-18(24)15-12-5-3-4-6-14(12)27-17(15)21-19(22)26-10-13(23)16-20-7-8-25-16/h7-8H,1,3-6,9-10H2,2H3
InChIKeySDFGBCXXCJDWKA-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.34
Rot. Bonds6

About 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 127031269) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID127031269
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)Cn1c(SCC(=O)c2nccs2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H19N3O2S3/c1-11(2)9-22-18(24)15-12-5-3-4-6-14(12)27-17(15)21-19(22)26-10-13(23)16-20-7-8-25-16/h7-8H,1,3-6,9-10H2,2H3
InChIKeySDFGBCXXCJDWKA-UHFFFAOYSA-N
XLogP4.34
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 127031269) is 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=C(C)Cn1c(SCC(=O)c2nccs2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SDFGBCXXCJDWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-11(2)9-22-18(24)15-12-5-3-4-6-14(12)27-17(15)21-19(22)26-10-13(23)16-20-7-8-25-16/h7-8H,1,3-6,9-10H2,2H3.
What are the key properties of 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127031269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).