N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C26H25ClN4O5S — CID 46246501

About N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 46246501) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 46246501
• Molecular Formula: C26H25ClN4O5S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: O=C(CCCCCn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccccc1Cl
• InChI: InChI=1S/C26H25ClN4O5S/c27-21-10-4-3-8-19(21)16-28-23(32)11-2-1-5-13-29-25(33)24-22(12-14-37-24)30(26(29)34)17-18-7-6-9-20(15-18)31(35)36/h3-4,6-10,12,14-15H,1-2,5,11,13,16-17H2,(H,28,32)
• InChIKey: NIKUXKFSTNRNQP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 116.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 46246501) is N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is NIKUXKFSTNRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c27-21-10-4-3-8-19(21)16-28-23(32)11-2-1-5-13-29-25(33)24-22(12-14-37-24)30(26(29)34)17-18-7-6-9-20(15-18)31(35)36/h3-4,6-10,12,14-15H,1-2,5,11,13,16-17H2,(H,28,32).

What are the key properties of N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 541.03 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 46246501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).