2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C34H29N4OPS — CID 11455901

About 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 11455901) has the molecular formula C34H29N4OPS and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 11455901
• Molecular Formula: C34H29N4OPS
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2c3c(sc2nc(Nc2ccccc2)n1N=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC3
• InChI: InChI=1S/C34H29N4OPS/c39-33-31-29-23-13-14-24-30(29)41-32(31)36-34(35-25-15-5-1-6-16-25)38(33)37-40(26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2,(H,35,36)
• InChIKey: TYRVCZMVRIHCLQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 11455901) is 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(Nc2ccccc2)n1N=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC3.

What is the InChIKey of 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is TYRVCZMVRIHCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N4OPS/c39-33-31-29-23-13-14-24-30(29)41-32(31)36-34(35-25-15-5-1-6-16-25)38(33)37-40(26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2,(H,35,36).

What are the key properties of 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 572.67 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11455901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).