2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

C22H29N5O2S2 — CID 42981691

About 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (PubChem CID 42981691) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
• PubChem CID: 42981691
• Molecular Formula: C22H29N5O2S2
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.18
• IUPAC Name: 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
• SMILES: CCn1c(SC(C)C(=O)Nc2ccnn2C(C)C)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C22H29N5O2S2/c1-6-26-21(29)18-15-8-7-13(4)11-16(15)31-20(18)25-22(26)30-14(5)19(28)24-17-9-10-23-27(17)12(2)3/h9-10,12-14H,6-8,11H2,1-5H3,(H,24,28)
• InChIKey: AZURIFATEDBFJF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The IUPAC name of 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide (CID 42981691) is 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide.

What is the SMILES notation for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The canonical SMILES for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is CCn1c(SC(C)C(=O)Nc2ccnn2C(C)C)nc2sc3c(c2c1=O)CCC(C)C3.

What is the InChIKey of 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

The InChIKey is AZURIFATEDBFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-6-26-21(29)18-15-8-7-13(4)11-16(15)31-20(18)25-22(26)30-14(5)19(28)24-17-9-10-23-27(17)12(2)3/h9-10,12-14H,6-8,11H2,1-5H3,(H,24,28).

What are the key properties of 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide?

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide has a molecular weight of 459.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide is sourced from PubChem (CID 42981691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).