(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

C19H23N5OS2 — CID 7886161

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

(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (PubChem CID 7886161) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
• PubChem CID: 7886161
• Molecular Formula: C19H23N5OS2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.13
• IUPAC Name: (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
• SMILES: CC(C)n1nccc1NC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C19H23N5OS2/c1-11(2)24-15(8-9-22-24)23-17(25)12(3)26-18-16-13-6-4-5-7-14(13)27-19(16)21-10-20-18/h8-12H,4-7H2,1-3H3,(H,23,25)/t12-/m1/s1
• InChIKey: FUPKYQVKVQMIRV-GFCCVEGCSA-N
• XLogP: 4.47
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (CID 7886161) is (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

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

The canonical SMILES for (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is CC(C)n1nccc1NC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCCC3.

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

The InChIKey is FUPKYQVKVQMIRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-11(2)24-15(8-9-22-24)23-17(25)12(3)26-18-16-13-6-4-5-7-14(13)27-19(16)21-10-20-18/h8-12H,4-7H2,1-3H3,(H,23,25)/t12-/m1/s1.

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

(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide has a molecular weight of 401.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is sourced from PubChem (CID 7886161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).