N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

C24H21Cl2N3O3S — CID 46246592

About N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 46246592) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
• PubChem CID: 46246592
• Molecular Formula: C24H21Cl2N3O3S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.07
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
• SMILES: O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2Cl)c1=O)NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H21Cl2N3O3S/c25-18-7-5-16(6-8-18)9-12-27-21(30)10-13-28-23(31)22-20(11-14-33-22)29(24(28)32)15-17-3-1-2-4-19(17)26/h1-8,11,14H,9-10,12-13,15H2,(H,27,30)
• InChIKey: CUTBILXUCFUGKP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 73.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 46246592) is N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is O=C(CCn1c(=O)c2sccc2n(Cc2ccccc2Cl)c1=O)NCCc1ccc(Cl)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The InChIKey is CUTBILXUCFUGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c25-18-7-5-16(6-8-18)9-12-27-21(30)10-13-28-23(31)22-20(11-14-33-22)29(24(28)32)15-17-3-1-2-4-19(17)26/h1-8,11,14H,9-10,12-13,15H2,(H,27,30).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 502.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-3-[1-[(2-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 46246592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).