2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H29N5O2S2 — CID 3585548

About 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3585548) has the molecular formula C29H29N5O2S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3585548
• Molecular Formula: C29H29N5O2S2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1c(NCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H29N5O2S2/c1-19-25(28(36)34(32(19)2)21-13-7-4-8-14-21)30-17-18-37-29-31-26-24(22-15-9-10-16-23(22)38-26)27(35)33(29)20-11-5-3-6-12-20/h3-8,11-14,30H,9-10,15-18H2,1-2H3
• InChIKey: PMZXACTWQOALRW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 73.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3585548) is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1c(NCCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PMZXACTWQOALRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S2/c1-19-25(28(36)34(32(19)2)21-13-7-4-8-14-21)30-17-18-37-29-31-26-24(22-15-9-10-16-23(22)38-26)27(35)33(29)20-11-5-3-6-12-20/h3-8,11-14,30H,9-10,15-18H2,1-2H3.

What are the key properties of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 543.72 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).