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

C21H23N3O2S2 — CID 7168919

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

(2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 7168919) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 7168919
• Molecular Formula: C21H23N3O2S2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.12
• IUPAC Name: (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: C[C@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S2/c1-13(20(26)24(2)12-14-8-4-3-5-9-14)27-21-22-18(25)17-15-10-6-7-11-16(15)28-19(17)23-21/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,22,23,25)/t13-/m0/s1
• InChIKey: OBLPPLRJLXSGLW-ZDUSSCGKSA-N
• XLogP: 4.00
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 7168919) is (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N(C)Cc1ccccc1.

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

The InChIKey is OBLPPLRJLXSGLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-13(20(26)24(2)12-14-8-4-3-5-9-14)27-21-22-18(25)17-15-10-6-7-11-16(15)28-19(17)23-21/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,22,23,25)/t13-/m0/s1.

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

(2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 413.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7168919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).