2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile

C23H15ClFN5O3S — CID 171903249

About 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile

2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile (PubChem CID 171903249) has the molecular formula C23H15ClFN5O3S and a molecular weight of 495.92 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile
• PubChem CID: 171903249
• Molecular Formula: C23H15ClFN5O3S
• Molecular Weight: 495.92 g/mol
• Exact Mass: 495.06
• IUPAC Name: 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile
• SMILES: COc1cc(C2=NC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC#N)c(Cl)cc1F
• InChI: InChI=1S/C23H15ClFN5O3S/c1-33-18-8-14(15(24)9-16(18)25)21-28-20-19(34-21)22(31)30(23(32)29(20)7-6-26)17-11-27-10-12-4-2-3-5-13(12)17/h2-5,8-11,19-20H,7H2,1H3
• InChIKey: KHEKKBVQODRMPO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 98.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile?

The IUPAC name of 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile (CID 171903249) is 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile?

The canonical SMILES for 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile is COc1cc(C2=NC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC#N)c(Cl)cc1F.

What is the InChIKey of 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile?

The InChIKey is KHEKKBVQODRMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O3S/c1-33-18-8-14(15(24)9-16(18)25)21-28-20-19(34-21)22(31)30(23(32)29(20)7-6-26)17-11-27-10-12-4-2-3-5-13(12)17/h2-5,8-11,19-20H,7H2,1H3.

What are the key properties of 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile?

2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile has a molecular weight of 495.92 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-6-isoquinolin-4-yl-5,7-dioxo-3a,7a-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 171903249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).