N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C22H26N4OS — CID 9195852

About N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 9195852) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• PubChem CID: 9195852
• Molecular Formula: C22H26N4OS
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.18
• IUPAC Name: N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• SMILES: CCc1ccccc1NC(=O)CN(C)c1ncnc2sc3c(c12)CC[C@H](C)C3
• InChI: InChI=1S/C22H26N4OS/c1-4-15-7-5-6-8-17(15)25-19(27)12-26(3)21-20-16-10-9-14(2)11-18(16)28-22(20)24-13-23-21/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,27)/t14-/m0/s1
• InChIKey: ASJUTSZVXFDZEG-AWEZNQCLSA-N
• XLogP: 4.45
• TPSA: 58.12 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	394.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The IUPAC name of N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 9195852) is N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

What is the SMILES notation for N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The canonical SMILES for N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is CCc1ccccc1NC(=O)CN(C)c1ncnc2sc3c(c12)CC[C@H](C)C3.

What is the InChIKey of N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

The InChIKey is ASJUTSZVXFDZEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-15-7-5-6-8-17(15)25-19(27)12-26(3)21-20-16-10-9-14(2)11-18(16)28-22(20)24-13-23-21/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,27)/t14-/m0/s1.

What are the key properties of N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?

N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-2-[methyl-[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 9195852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).