N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide

C26H20ClN5O3S2 — CID 172994541

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

N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide (PubChem CID 172994541) has the molecular formula C26H20ClN5O3S2 and a molecular weight of 550.07 g/mol. Its IUPAC name is N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide
• PubChem CID: 172994541
• Molecular Formula: C26H20ClN5O3S2
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.07
• IUPAC Name: N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide
• SMILES: N#Cc1ccc(C(=O)NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1
• InChI: InChI=1S/C26H20ClN5O3S2/c27-17-9-11-18(12-10-17)32-25(35)22-19-3-1-2-4-20(19)37-24(22)29-26(32)36-14-21(33)30-31-23(34)16-7-5-15(13-28)6-8-16/h5-12H,1-4,14H2,(H,30,33)(H,31,34)
• InChIKey: FUKBUFLIHZLRQA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 116.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide?

The IUPAC name of N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide (CID 172994541) is N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide.

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

The canonical SMILES for N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide is N#Cc1ccc(C(=O)NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1.

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

The InChIKey is FUKBUFLIHZLRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3S2/c27-17-9-11-18(12-10-17)32-25(35)22-19-3-1-2-4-20(19)37-24(22)29-26(32)36-14-21(33)30-31-23(34)16-7-5-15(13-28)6-8-16/h5-12H,1-4,14H2,(H,30,33)(H,31,34).

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

N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide has a molecular weight of 550.07 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-cyanobenzohydrazide is sourced from PubChem (CID 172994541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).