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

C23H18BrN3O4S — CID 126263507

IUPAC2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])nc2sc3c(c12)CCCC3
InChIInChI=1S/C23H18BrN3O4S/c24-14-9-10-18(31-12-13-5-1-3-7-17(13)27(29)30)16(11-14)21-25-22(28)20-15-6-2-4-8-19(15)32-23(20)26-21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,25,26,28)
InChIKeyQCTGKOBRMMOLKW-UHFFFAOYSA-N
MW512.39 g/mol
LogP5.78
Rot. Bonds5

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

2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 126263507) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID126263507
Molecular FormulaC23H18BrN3O4S
Molecular Weight512.39 g/mol
Exact Mass511.02
IUPAC Name2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])nc2sc3c(c12)CCCC3
InChIInChI=1S/C23H18BrN3O4S/c24-14-9-10-18(31-12-13-5-1-3-7-17(13)27(29)30)16(11-14)21-25-22(28)20-15-6-2-4-8-19(15)32-23(20)26-21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,25,26,28)
InChIKeyQCTGKOBRMMOLKW-UHFFFAOYSA-N
XLogP5.78
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-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

2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 19587884
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
10-[(4-methoxy-2-nitrophenoxy)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7536251
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135964434
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808
2-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2284102
5-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126003999
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
15-[(2-nitrophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573399
2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3980404

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 126263507) is 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QCTGKOBRMMOLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c24-14-9-10-18(31-12-13-5-1-3-7-17(13)27(29)30)16(11-14)21-25-22(28)20-15-6-2-4-8-19(15)32-23(20)26-21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,25,26,28).
What are the key properties of 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 512.39 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126263507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).