N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C33H26N4O2S2 — CID 6891885

About N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 6891885) has the molecular formula C33H26N4O2S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 6891885
• Molecular Formula: C33H26N4O2S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.15
• IUPAC Name: N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C33H26N4O2S2/c38-29(36-34-19-27-24-14-6-4-10-21(24)18-22-11-5-7-15-25(22)27)20-40-33-35-31-30(26-16-8-9-17-28(26)41-31)32(39)37(33)23-12-2-1-3-13-23/h1-7,10-15,18-19H,8-9,16-17,20H2,(H,36,38)/b34-19+
• InChIKey: OHVXHQOFAAZTKG-ALQBTCKLSA-N
• XLogP: 6.87
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 6891885) is N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1c2ccccc2cc2ccccc12.

What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is OHVXHQOFAAZTKG-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H26N4O2S2/c38-29(36-34-19-27-24-14-6-4-10-21(24)18-22-11-5-7-15-25(22)27)20-40-33-35-31-30(26-16-8-9-17-28(26)41-31)32(39)37(33)23-12-2-1-3-13-23/h1-7,10-15,18-19H,8-9,16-17,20H2,(H,36,38)/b34-19+.

What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 574.73 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 6891885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).