N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C25H22N4O3S2 — CID 6879456

About N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 6879456) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 6879456
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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/C=C/c1ccco1
• InChI: InChI=1S/C25H22N4O3S2/c30-21(28-26-14-6-10-18-11-7-15-32-18)16-33-25-27-23-22(19-12-4-5-13-20(19)34-23)24(31)29(25)17-8-2-1-3-9-17/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,28,30)/b10-6+,26-14+
• InChIKey: JSQKDJUYJMRPCT-PUOCKCQTSA-N
• XLogP: 4.83
• TPSA: 89.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	4.83
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 N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 6879456) is N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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/C=C/c1ccco1.

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

The InChIKey is JSQKDJUYJMRPCT-PUOCKCQTSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c30-21(28-26-14-6-10-18-11-7-15-32-18)16-33-25-27-23-22(19-12-4-5-13-20(19)34-23)24(31)29(25)17-8-2-1-3-9-17/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,28,30)/b10-6+,26-14+.

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

N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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 490.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-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 6879456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).