1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C35H29ClFN3O3S — CID 70180512

About 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 70180512) has the molecular formula C35H29ClFN3O3S and a molecular weight of 626.15 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 70180512
• Molecular Formula: C35H29ClFN3O3S
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.16
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-c2sc3c(c2CNCCc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C35H29ClFN3O3S/c1-43-26-17-15-24(16-18-26)32-27(21-38-20-19-23-9-4-2-5-10-23)31-33(41)40(25-11-6-3-7-12-25)35(42)39(34(31)44-32)22-28-29(36)13-8-14-30(28)37/h2-18,38H,19-22H2,1H3
• InChIKey: NQVQJSVOOFWOJX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 70180512) is 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2CNCCc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2Cl)cc1.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is NQVQJSVOOFWOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClFN3O3S/c1-43-26-17-15-24(16-18-26)32-27(21-38-20-19-23-9-4-2-5-10-23)31-33(41)40(25-11-6-3-7-12-25)35(42)39(34(31)44-32)22-28-29(36)13-8-14-30(28)37/h2-18,38H,19-22H2,1H3.

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 626.15 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 70180512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).