2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide

C25H21ClN4O3S2 — CID 3490474

About 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3490474) has the molecular formula C25H21ClN4O3S2 and a molecular weight of 525.06 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 3490474
• Molecular Formula: C25H21ClN4O3S2
• Molecular Weight: 525.06 g/mol
• Exact Mass: 524.07
• IUPAC Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NN=Cc1cccc(O)c1
• InChI: InChI=1S/C25H21ClN4O3S2/c26-16-8-10-17(11-9-16)30-24(33)22-19-6-1-2-7-20(19)35-23(22)28-25(30)34-14-21(32)29-27-13-15-4-3-5-18(31)12-15/h3-5,8-13,31H,1-2,6-7,14H2,(H,29,32)
• InChIKey: PWQBTZXYUSQCQO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.06
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide (CID 3490474) is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NN=Cc1cccc(O)c1.

What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is PWQBTZXYUSQCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S2/c26-16-8-10-17(11-9-16)30-24(33)22-19-6-1-2-7-20(19)35-23(22)28-25(30)34-14-21(32)29-27-13-15-4-3-5-18(31)12-15/h3-5,8-13,31H,1-2,6-7,14H2,(H,29,32).

What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 525.06 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3490474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).