(2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

C24H27BrN4O4S — CID 7905243

About (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

(2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 7905243) has the molecular formula C24H27BrN4O4S and a molecular weight of 547.48 g/mol. Its IUPAC name is (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
• PubChem CID: 7905243
• Molecular Formula: C24H27BrN4O4S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.09
• IUPAC Name: (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
• SMILES: CCOc1c(Br)cc(/C=N\NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC
• InChI: InChI=1S/C24H27BrN4O4S/c1-5-33-21-17(25)9-15(10-18(21)32-4)11-27-28-22(30)14(3)29-12-26-23-20(24(29)31)16-7-6-13(2)8-19(16)34-23/h9-14H,5-8H2,1-4H3,(H,28,30)/b27-11-/t13-,14+/m0/s1
• InChIKey: PUSORLSYEMMTHJ-FRLQSJIHSA-N
• XLogP: 4.46
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The IUPAC name of (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (CID 7905243) is (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

What is the SMILES notation for (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The canonical SMILES for (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is CCOc1c(Br)cc(/C=N\NC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1OC.

What is the InChIKey of (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The InChIKey is PUSORLSYEMMTHJ-FRLQSJIHSA-N. The full InChI is InChI=1S/C24H27BrN4O4S/c1-5-33-21-17(25)9-15(10-18(21)32-4)11-27-28-22(30)14(3)29-12-26-23-20(24(29)31)16-7-6-13(2)8-19(16)34-23/h9-14H,5-8H2,1-4H3,(H,28,30)/b27-11-/t13-,14+/m0/s1.

What are the key properties of (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

(2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 547.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 7905243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).