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

C30H32N4O4S — CID 7905273

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

(2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 7905273) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
• PubChem CID: 7905273
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
• SMILES: COc1cc(/C=N\NC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)ccc1OCCc1ccccc1
• InChI: InChI=1S/C30H32N4O4S/c1-19-9-11-23-26(15-19)39-29-27(23)30(36)34(18-31-29)20(2)28(35)33-32-17-22-10-12-24(25(16-22)37-3)38-14-13-21-7-5-4-6-8-21/h4-8,10,12,16-20H,9,11,13-15H2,1-3H3,(H,33,35)/b32-17-/t19-,20+/m1/s1
• InChIKey: YPFZGXNRHDJVIR-WUDXUIFQSA-N
• XLogP: 4.92
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.92
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 (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The IUPAC name of (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (CID 7905273) is (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

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

The canonical SMILES for (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is COc1cc(/C=N\NC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)ccc1OCCc1ccccc1.

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

The InChIKey is YPFZGXNRHDJVIR-WUDXUIFQSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-19-9-11-23-26(15-19)39-29-27(23)30(36)34(18-31-29)20(2)28(35)33-32-17-22-10-12-24(25(16-22)37-3)38-14-13-21-7-5-4-6-8-21/h4-8,10,12,16-20H,9,11,13-15H2,1-3H3,(H,33,35)/b32-17-/t19-,20+/m1/s1.

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

(2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 544.68 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 7905273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).