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

C26H20ClN5O3S2 — CID 4500772

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

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 4500772) has the molecular formula C26H20ClN5O3S2 and a molecular weight of 550.07 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-[(2-hydroxy-1H-indol-3-yl)imino]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-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
• PubChem CID: 4500772
• Molecular Formula: C26H20ClN5O3S2
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.07
• IUPAC Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)/N=N/c1c(O)[nH]c2ccccc12
• InChI: InChI=1S/C26H20ClN5O3S2/c27-14-9-11-15(12-10-14)32-25(35)21-17-6-2-4-8-19(17)37-24(21)29-26(32)36-13-20(33)30-31-22-16-5-1-3-7-18(16)28-23(22)34/h1,3,5,7,9-12,28,34H,2,4,6,8,13H2/b31-30+
• InChIKey: TUWREFQCBLECAS-NVQSTNCTSA-N
• XLogP: 6.57
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(2-hydroxy-1H-indol-3-yl)imino]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-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 4500772) is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]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-[(2-hydroxy-1H-indol-3-yl)imino]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-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)/N=N/c1c(O)[nH]c2ccccc12.

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-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?

The InChIKey is TUWREFQCBLECAS-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H20ClN5O3S2/c27-14-9-11-15(12-10-14)32-25(35)21-17-6-2-4-8-19(17)37-24(21)29-26(32)36-13-20(33)30-31-22-16-5-1-3-7-18(16)28-23(22)34/h1,3,5,7,9-12,28,34H,2,4,6,8,13H2/b31-30+.

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-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 550.07 g/mol, XLogP of 6.57, 5 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-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 4500772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).