2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide

C29H29ClN4O3S — CID 46075327

About 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide

2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 46075327) has the molecular formula C29H29ClN4O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
• PubChem CID: 46075327
• Molecular Formula: C29H29ClN4O3S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
• SMILES: CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CN(C(Cc1ccccc1)C(=O)NCCc1cccs1)C2=O
• InChI: InChI=1S/C29H29ClN4O3S/c1-2-33-24-18-34(28(36)25(24)26(32-29(33)37)20-10-12-21(30)13-11-20)23(17-19-7-4-3-5-8-19)27(35)31-15-14-22-9-6-16-38-22/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,31,35)(H,32,37)
• InChIKey: FLBDUDIIWJQCBA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide?

The IUPAC name of 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide (CID 46075327) is 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide?

The canonical SMILES for 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide is CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CN(C(Cc1ccccc1)C(=O)NCCc1cccs1)C2=O.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide?

The InChIKey is FLBDUDIIWJQCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3S/c1-2-33-24-18-34(28(36)25(24)26(32-29(33)37)20-10-12-21(30)13-11-20)23(17-19-7-4-3-5-8-19)27(35)31-15-14-22-9-6-16-38-22/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,31,35)(H,32,37).

What are the key properties of 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide?

2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 549.10 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 46075327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).