N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C24H24N4O3S — CID 95185334

About N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 95185334) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 95185334
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: COc1cccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1
• InChI: InChI=1S/C24H24N4O3S/c1-15-12-20-22(25-15)23(30)28(18-9-5-4-6-10-18)24(27-20)32-14-21(29)26-16(2)17-8-7-11-19(13-17)31-3/h4-13,16,25H,14H2,1-3H3,(H,26,29)/t16-/m0/s1
• InChIKey: KSYFFJBNSMFLTL-INIZCTEOSA-N
• XLogP: 4.00
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 95185334) is N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1cccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)c1.

What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is KSYFFJBNSMFLTL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-12-20-22(25-15)23(30)28(18-9-5-4-6-10-18)24(27-20)32-14-21(29)26-16(2)17-8-7-11-19(13-17)31-3/h4-13,16,25H,14H2,1-3H3,(H,26,29)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 95185334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).