1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone

C21H22N2OS2 — CID 3150660

About 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone

1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 3150660) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
• PubChem CID: 3150660
• Molecular Formula: C21H22N2OS2
• Molecular Weight: 382.55 g/mol
• Exact Mass: 382.12
• IUPAC Name: 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
• SMILES: Cc1nc(SCC(=O)c2ccc(C)c(C)c2)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C21H22N2OS2/c1-12-8-9-15(10-13(12)2)17(24)11-25-20-19-16-6-4-5-7-18(16)26-21(19)23-14(3)22-20/h8-10H,4-7,11H2,1-3H3
• InChIKey: BADCISHTWJZGSH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 42.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 3150660) is 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2ccc(C)c(C)c2)c2c3c(sc2n1)CCCC3.

What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?

The InChIKey is BADCISHTWJZGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-12-8-9-15(10-13(12)2)17(24)11-25-20-19-16-6-4-5-7-18(16)26-21(19)23-14(3)22-20/h8-10H,4-7,11H2,1-3H3.

What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone?

1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 382.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 3150660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).