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

C23H26ClN3O3S2 — CID 2441467

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

N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2441467) has the molecular formula C23H26ClN3O3S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 2441467
• Molecular Formula: C23H26ClN3O3S2
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.11
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3
• InChI: InChI=1S/C23H26ClN3O3S2/c1-14-3-8-17-18(11-14)32-21-20(17)22(29)27(9-10-30-2)23(26-21)31-13-19(28)25-12-15-4-6-16(24)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,25,28)/t14-/m0/s1
• InChIKey: XBETUZJODRVUNX-AWEZNQCLSA-N
• XLogP: 4.29
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2441467) is N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3.

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

The InChIKey is XBETUZJODRVUNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26ClN3O3S2/c1-14-3-8-17-18(11-14)32-21-20(17)22(29)27(9-10-30-2)23(26-21)31-13-19(28)25-12-15-4-6-16(24)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,25,28)/t14-/m0/s1.

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

N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 492.07 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[(7S)-3-(2-methoxyethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2441467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).