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

C25H28N4O2S — CID 86875897

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

N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 86875897) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 86875897
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• SMILES: Cc1ccc2c(CCNC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC(C)C5)c[nH]c2c1
• InChI: InChI=1S/C25H28N4O2S/c1-14-3-5-17-16(13-27-19(17)11-14)9-10-26-22(30)8-7-21-28-24(31)23-18-6-4-15(2)12-20(18)32-25(23)29-21/h3,5,11,13,15,27H,4,6-10,12H2,1-2H3,(H,26,30)(H,28,29,31)
• InChIKey: LGRZPYBNZYYVPF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 90.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 86875897) is N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

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

The canonical SMILES for N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is Cc1ccc2c(CCNC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC(C)C5)c[nH]c2c1.

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

The InChIKey is LGRZPYBNZYYVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-14-3-5-17-16(13-27-19(17)11-14)9-10-26-22(30)8-7-21-28-24(31)23-18-6-4-15(2)12-20(18)32-25(23)29-21/h3,5,11,13,15,27H,4,6-10,12H2,1-2H3,(H,26,30)(H,28,29,31).

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

N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 448.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 86875897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).