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

C19H21N3OS3 — CID 3846110

IUPAC7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C19H21N3OS3/c1-4-7-22-18(23)16-14-6-5-11(2)8-15(14)26-17(16)21-19(22)25-10-13-9-24-12(3)20-13/h4,9,11H,1,5-8,10H2,2-3H3
InChIKeyHGNGTSGNVMTWLY-UHFFFAOYSA-N
MW403.60 g/mol
LogP4.83
Rot. Bonds5

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

7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3846110) has the molecular formula C19H21N3OS3 and a molecular weight of 403.60 g/mol. Its IUPAC name is 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3846110
Molecular FormulaC19H21N3OS3
Molecular Weight403.60 g/mol
Exact Mass403.08
IUPAC Name7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C19H21N3OS3/c1-4-7-22-18(23)16-14-6-5-11(2)8-15(14)26-17(16)21-19(22)25-10-13-9-24-12(3)20-13/h4,9,11H,1,5-8,10H2,2-3H3
InChIKeyHGNGTSGNVMTWLY-UHFFFAOYSA-N
XLogP4.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.83
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 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3846110) is 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HGNGTSGNVMTWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS3/c1-4-7-22-18(23)16-14-6-5-11(2)8-15(14)26-17(16)21-19(22)25-10-13-9-24-12(3)20-13/h4,9,11H,1,5-8,10H2,2-3H3.
What are the key properties of 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3846110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).