ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate

C30H27F4N5O6S — CID 162514303

About ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate

ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate (PubChem CID 162514303) has the molecular formula C30H27F4N5O6S and a molecular weight of 661.63 g/mol. Its IUPAC name is ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate
• PubChem CID: 162514303
• Molecular Formula: C30H27F4N5O6S
• Molecular Weight: 661.63 g/mol
• Exact Mass: 661.16
• IUPAC Name: ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate
• SMILES: CCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1ccc(OC(F)F)cn1
• InChI: InChI=1S/C30H27F4N5O6S/c1-4-44-30(41)38(16-20-22(31)6-5-7-23(20)32)28-25(27(40)36-24-13-12-19(14-35-24)45-29(33)34)21(15-37(2)3)26(46-28)17-8-10-18(11-9-17)39(42)43/h5-14,29H,4,15-16H2,1-3H3,(H,35,36,40)
• InChIKey: WEZTWYFHTXNGBE-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 127.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate?

The IUPAC name of ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate (CID 162514303) is ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate.

What is the SMILES notation for ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate?

The canonical SMILES for ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate is CCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1ccc(OC(F)F)cn1.

What is the InChIKey of ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate?

The InChIKey is WEZTWYFHTXNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O6S/c1-4-44-30(41)38(16-20-22(31)6-5-7-23(20)32)28-25(27(40)36-24-13-12-19(14-35-24)45-29(33)34)21(15-37(2)3)26(46-28)17-8-10-18(11-9-17)39(42)43/h5-14,29H,4,15-16H2,1-3H3,(H,35,36,40).

What are the key properties of ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate?

ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate has a molecular weight of 661.63 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 162514303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).