N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C24H19Cl2N3O2S — CID 28528820

IUPACN-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O2S/c25-17-11-10-15(12-18(17)26)27-20(30)13-29-22(14-6-2-1-3-7-14)28-23-21(24(29)31)16-8-4-5-9-19(16)32-23/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,27,30)
InChIKeyYZEVWFAABHORFS-UHFFFAOYSA-N
MW484.41 g/mol
LogP5.95
Rot. Bonds4

About N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 28528820) has the molecular formula C24H19Cl2N3O2S and a molecular weight of 484.41 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID28528820
Molecular FormulaC24H19Cl2N3O2S
Molecular Weight484.41 g/mol
Exact Mass483.06
IUPAC NameN-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O2S/c25-17-11-10-15(12-18(17)26)27-20(30)13-29-22(14-6-2-1-3-7-14)28-23-21(24(29)31)16-8-4-5-9-19(16)32-23/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,27,30)
InChIKeyYZEVWFAABHORFS-UHFFFAOYSA-N
XLogP5.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528724
N-(3-nitrophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529075
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528800
N-cyclopentyl-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529222
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28528792
N-(4-chloro-2-methylphenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529708
N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529827
2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 28529731
2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22330496
2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 28529814
N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 4134212
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 28528820) is N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is YZEVWFAABHORFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S/c25-17-11-10-15(12-18(17)26)27-20(30)13-29-22(14-6-2-1-3-7-14)28-23-21(24(29)31)16-8-4-5-9-19(16)32-23/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,27,30).
What are the key properties of N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 484.41 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 28528820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).