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

C31H32F2N6O7S2 — CID 163230532

IUPACethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate
SMILESCCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1cccc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H32F2N6O7S2/c1-6-46-31(41)38(18-21-23(32)9-7-10-24(21)33)30-27(29(40)35-25-11-8-12-26(34-25)37(4)48(5,44)45)22(17-36(2)3)28(47-30)19-13-15-20(16-14-19)39(42)43/h7-16H,6,17-18H2,1-5H3,(H,34,35,40)
InChIKeyOBAVXPUFNWHKLC-UHFFFAOYSA-N
MW702.76 g/mol
LogP5.87
Rot. Bonds12

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

ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate (PubChem CID 163230532) has the molecular formula C31H32F2N6O7S2 and a molecular weight of 702.76 g/mol. Its IUPAC name is ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate
PubChem CID163230532
Molecular FormulaC31H32F2N6O7S2
Molecular Weight702.76 g/mol
Exact Mass702.17
IUPAC Nameethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate
SMILESCCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1cccc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C31H32F2N6O7S2/c1-6-46-31(41)38(18-21-23(32)9-7-10-24(21)33)30-27(29(40)35-25-11-8-12-26(34-25)37(4)48(5,44)45)22(17-36(2)3)28(47-30)19-13-15-20(16-14-19)39(42)43/h7-16H,6,17-18H2,1-5H3,(H,34,35,40)
InChIKeyOBAVXPUFNWHKLC-UHFFFAOYSA-N
XLogP5.87
TPSA155.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate
CID 163230503
ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 170568314
ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde
CID 170568326
2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
CID 175063546
ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 175675347
2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
CID 170371084
ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
CID 171390163
ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate
CID 172559408
2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
CID 170376471
[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2-oxo-3H-pyrrol-1-yl)pyridazin-3-yl]carbamoyl]thiophen-2-yl] carbamate
CID 175076531
[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl] carbamate
CID 175182463

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate?
The IUPAC name of ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate (CID 163230532) is ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate is CCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1cccc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate?
The InChIKey is OBAVXPUFNWHKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O7S2/c1-6-46-31(41)38(18-21-23(32)9-7-10-24(21)33)30-27(29(40)35-25-11-8-12-26(34-25)37(4)48(5,44)45)22(17-36(2)3)28(47-30)19-13-15-20(16-14-19)39(42)43/h7-16H,6,17-18H2,1-5H3,(H,34,35,40).
What are the key properties of ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate?
ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate has a molecular weight of 702.76 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate is sourced from PubChem (CID 163230532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).