N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide

C25H19N3OS — CID 156863179

IUPACN-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
SMILESCC(=O)N(c1ccccc1C)c1nc(-c2ccccc2)nc2sc3ccccc3c12
InChIInChI=1S/C25H19N3OS/c1-16-10-6-8-14-20(16)28(17(2)29)24-22-19-13-7-9-15-21(19)30-25(22)27-23(26-24)18-11-4-3-5-12-18/h3-15H,1-2H3
InChIKeyRHGUSFIUBCVBCL-UHFFFAOYSA-N
MW409.51 g/mol
LogP6.50
Rot. Bonds3

About N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide

N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide (PubChem CID 156863179) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
PubChem CID156863179
Molecular FormulaC25H19N3OS
Molecular Weight409.51 g/mol
Exact Mass409.12
IUPAC NameN-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
SMILESCC(=O)N(c1ccccc1C)c1nc(-c2ccccc2)nc2sc3ccccc3c12
InChIInChI=1S/C25H19N3OS/c1-16-10-6-8-14-20(16)28(17(2)29)24-22-19-13-7-9-15-21(19)30-25(22)27-23(26-24)18-11-4-3-5-12-18/h3-15H,1-2H3
InChIKeyRHGUSFIUBCVBCL-UHFFFAOYSA-N
XLogP6.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 126621565
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489939
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
4-phenyl-2-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489942
4-tert-butyl-2-(4-tert-butylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 167166753
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159843774

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide?
The IUPAC name of N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide (CID 156863179) is N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide.
What is the SMILES notation for N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide?
The canonical SMILES for N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide is CC(=O)N(c1ccccc1C)c1nc(-c2ccccc2)nc2sc3ccccc3c12.
What is the InChIKey of N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide?
The InChIKey is RHGUSFIUBCVBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS/c1-16-10-6-8-14-20(16)28(17(2)29)24-22-19-13-7-9-15-21(19)30-25(22)27-23(26-24)18-11-4-3-5-12-18/h3-15H,1-2H3.
What are the key properties of N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide?
N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide is sourced from PubChem (CID 156863179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).