2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19BrN2O3S — CID 53268366

IUPAC2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(Br)c1OC
InChIInChI=1S/C19H19BrN2O3S/c1-9-4-5-11-14(6-9)26-19-15(11)18(23)21-17(22-19)10-7-12(20)16(25-3)13(8-10)24-2/h7-9H,4-6H2,1-3H3,(H,21,22,23)
InChIKeyGOCANGVZXGLEFZ-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.56
Rot. Bonds3

About 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 53268366) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID53268366
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(Br)c1OC
InChIInChI=1S/C19H19BrN2O3S/c1-9-4-5-11-14(6-9)26-19-15(11)18(23)21-17(22-19)10-7-12(20)16(25-3)13(8-10)24-2/h7-9H,4-6H2,1-3H3,(H,21,22,23)
InChIKeyGOCANGVZXGLEFZ-UHFFFAOYSA-N
XLogP4.56
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[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

11-acetyl-5-(3-bromo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 162652390
2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2929080
2-[2-methoxy-4-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetic acid
CID 2927432
ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 162657772
(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41121257
(7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40896566
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
2-(4-ethylphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268709
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
7-tert-butyl-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268971

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 53268366) is 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GOCANGVZXGLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-9-4-5-11-14(6-9)26-19-15(11)18(23)21-17(22-19)10-7-12(20)16(25-3)13(8-10)24-2/h7-9H,4-6H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 435.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-dimethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53268366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).