3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid

C22H17N3O4S — CID 5498848

About 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid

3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid (PubChem CID 5498848) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
• PubChem CID: 5498848
• Molecular Formula: C22H17N3O4S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.09
• IUPAC Name: 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1
• InChI: InChI=1S/C22H17N3O4S/c26-21-19-16-6-1-2-7-18(16)30-20(19)23-12-25(21)24-11-15-8-9-17(29-15)13-4-3-5-14(10-13)22(27)28/h3-5,8-12H,1-2,6-7H2,(H,27,28)/b24-11-
• InChIKey: GSXZUOGRZUOTKB-MYKKPKGFSA-N
• XLogP: 4.18
• TPSA: 97.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid (CID 5498848) is 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1.

What is the InChIKey of 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid?

The InChIKey is GSXZUOGRZUOTKB-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-21-19-16-6-1-2-7-18(16)30-20(19)23-12-25(21)24-11-15-8-9-17(29-15)13-4-3-5-14(10-13)22(27)28/h3-5,8-12H,1-2,6-7H2,(H,27,28)/b24-11-.

What are the key properties of 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid?

3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 419.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5498848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).