1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one

C69H75F3N12O13S3 — CID 160589037

About 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one

1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one (PubChem CID 160589037) has the molecular formula C69H75F3N12O13S3 and a molecular weight of 1433.62 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one
• PubChem CID: 160589037
• Molecular Formula: C69H75F3N12O13S3
• Molecular Weight: 1433.62 g/mol
• Exact Mass: 1432.47
• IUPAC Name: 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one
• SMILES: C.C.C.CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1
• InChI: InChI=1S/C23H20N4O4S2.C23H26N4O4S.C20H17F3N4O5.3CH4/c28-22(19-6-3-12-33-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-32-15-16)23(29)21(20)27(30)31;1-23(2,3)15-26-17-8-5-4-7-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-9-6-14-32-18;21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15;;;/h1-7,12-13,15H,8-11,14H2;4-9,14H,10-13,15H2,1-3H3;1-6,11H,7-10,12H2;3*1H4
• InChIKey: RCTOCQNPUWGUPR-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 279.21 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.62
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one?

The IUPAC name of 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one (CID 160589037) is 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one.

What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one?

The canonical SMILES for 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one is C.C.C.CC(C)(C)Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccsc3)c3ccccc23)CC1.

What is the InChIKey of 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one?

The InChIKey is RCTOCQNPUWGUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2.C23H26N4O4S.C20H17F3N4O5.3CH4/c28-22(19-6-3-12-33-19)25-10-8-24(9-11-25)20-17-4-1-2-5-18(17)26(14-16-7-13-32-15-16)23(29)21(20)27(30)31;1-23(2,3)15-26-17-8-5-4-7-16(17)19(20(22(26)29)27(30)31)24-10-12-25(13-11-24)21(28)18-9-6-14-32-18;21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15;;;/h1-7,12-13,15H,8-11,14H2;4-9,14H,10-13,15H2,1-3H3;1-6,11H,7-10,12H2;3*1H4.

What are the key properties of 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one?

1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one has a molecular weight of 1433.62 g/mol, XLogP of 12.96, 13 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one;methane;3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinolin-2-one is sourced from PubChem (CID 160589037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).