2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one

C23H27N5O3S — CID 142231584

About 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one

2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one (PubChem CID 142231584) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one
• PubChem CID: 142231584
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one
• SMILES: CC(C(=O)c1csc([N+](=O)[O-])c1)C1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
• InChI: InChI=1S/C23H27N5O3S/c1-14(21(29)16-12-20(28(30)31)32-13-16)15-8-10-17(11-9-15)24-23-25-19-7-5-4-6-18(19)22(26-23)27(2)3/h4-7,12-15,17H,8-11H2,1-3H3,(H,24,25,26)
• InChIKey: OEMFMTBDPORMGG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 101.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one?

The IUPAC name of 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one (CID 142231584) is 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one.

What is the SMILES notation for 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one?

The canonical SMILES for 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one is CC(C(=O)c1csc([N+](=O)[O-])c1)C1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1.

What is the InChIKey of 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one?

The InChIKey is OEMFMTBDPORMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-14(21(29)16-12-20(28(30)31)32-13-16)15-8-10-17(11-9-15)24-23-25-19-7-5-4-6-18(19)22(26-23)27(2)3/h4-7,12-15,17H,8-11H2,1-3H3,(H,24,25,26).

What are the key properties of 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one?

2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one has a molecular weight of 453.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one is sourced from PubChem (CID 142231584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).