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

C22H20N2O3S2 — CID 2472467

IUPAC3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc2c(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O3S2/c1-12-7-8-14-13(10-18(25)27-16(14)9-12)11-28-22-23-20-19(21(26)24(22)2)15-5-3-4-6-17(15)29-20/h7-10H,3-6,11H2,1-2H3
InChIKeyRFRUWCNDGRSNJD-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.58
Rot. Bonds3

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

3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2472467) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2472467
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc2c(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O3S2/c1-12-7-8-14-13(10-18(25)27-16(14)9-12)11-28-22-23-20-19(21(26)24(22)2)15-5-3-4-6-17(15)29-20/h7-10H,3-6,11H2,1-2H3
InChIKeyRFRUWCNDGRSNJD-UHFFFAOYSA-N
XLogP4.58
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-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-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
10-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2491297
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8570503
N-(2,4-dimethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739203
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324
10-[(2-methoxy-5-methylphenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7605223
methyl 2-methyl-5-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]furan-3-carboxylate
CID 7739073
10-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8601176

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2472467) is 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc2c(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc(=O)oc2c1.
What is the InChIKey of 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RFRUWCNDGRSNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-12-7-8-14-13(10-18(25)27-16(14)9-12)11-28-22-23-20-19(21(26)24(22)2)15-5-3-4-6-17(15)29-20/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 424.55 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2472467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).