(7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H27N5OS — CID 125176705

About (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 125176705) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 125176705
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CN(CCc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C24H27N5OS/c1-27(11-10-18-13-26-28(2)14-18)19-8-9-20-21(12-19)31-23-22(20)24(30)29(16-25-23)15-17-6-4-3-5-7-17/h3-7,13-14,16,19H,8-12,15H2,1-2H3/t19-/m0/s1
• InChIKey: OVNHWZTUIRLKMI-IBGZPJMESA-N
• XLogP: 3.27
• TPSA: 55.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 125176705) is (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(CCc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1.

What is the InChIKey of (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is OVNHWZTUIRLKMI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5OS/c1-27(11-10-18-13-26-28(2)14-18)19-8-9-20-21(12-19)31-23-22(20)24(30)29(16-25-23)15-17-6-4-3-5-7-17/h3-7,13-14,16,19H,8-12,15H2,1-2H3/t19-/m0/s1.

What are the key properties of (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 125176705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).