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

C18H19N3OS3 — CID 983916

IUPAC2-[(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)CCCC3
InChIInChI=1S/C18H19N3OS3/c1-3-8-21-17(22)15-13-6-4-5-7-14(13)25-16(15)20-18(21)24-10-12-9-23-11(2)19-12/h3,9H,1,4-8,10H2,2H3
InChIKeyANEUBQIMGDFSON-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.58
Rot. Bonds5

About 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

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 983916) has the molecular formula C18H19N3OS3 and a molecular weight of 389.57 g/mol. Its IUPAC name is 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 Name2-[(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 CID983916
Molecular FormulaC18H19N3OS3
Molecular Weight389.57 g/mol
Exact Mass389.07
IUPAC Name2-[(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)CCCC3
InChIInChI=1S/C18H19N3OS3/c1-3-8-21-17(22)15-13-6-4-5-7-14(13)25-16(15)20-18(21)24-10-12-9-23-11(2)19-12/h3,9H,1,4-8,10H2,2H3
InChIKeyANEUBQIMGDFSON-UHFFFAOYSA-N
XLogP4.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-allyl-2-(((2-methylthiazol-4-yl)methyl)thio)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 983914
2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2084568
3-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(dimethylamino)methyl]quinazolin-4-one
CID 2104885
2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
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
2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4881247
3-Allyl-2-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]-2-oxoethyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
CID 1554266
2-[(Dimethylamino)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazolin-4-one
CID 2086939
10-[(4-Methyl-1,3-thiazol-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2532727
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
5,6-dimethyl-2-(((2-methylthiazol-4-yl)methyl)thio)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 984009
5-(4-fluorophenyl)-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 1278672

Frequently Asked Questions

What is the IUPAC name of 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 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 983916) is 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 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 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)CCCC3.
What is the InChIKey of 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 ANEUBQIMGDFSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS3/c1-3-8-21-17(22)15-13-6-4-5-7-14(13)25-16(15)20-18(21)24-10-12-9-23-11(2)19-12/h3,9H,1,4-8,10H2,2H3.
What are the key properties of 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?
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 389.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 983916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).