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

C33H33F2N5O7S — CID 163230503

IUPACethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate
SMILESCCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1ccc(OCC2COC2)nc1
InChIInChI=1S/C33H33F2N5O7S/c1-4-46-33(42)39(16-24-26(34)6-5-7-27(24)35)32-29(31(41)37-22-10-13-28(36-14-22)47-19-20-17-45-18-20)25(15-38(2)3)30(48-32)21-8-11-23(12-9-21)40(43)44/h5-14,20H,4,15-19H2,1-3H3,(H,37,41)
InChIKeyALYKVVJNEHDSBM-UHFFFAOYSA-N
MW681.72 g/mol
LogP6.50
Rot. Bonds13

About 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

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 (PubChem CID 163230503) has the molecular formula C33H33F2N5O7S and a molecular weight of 681.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate
PubChem CID163230503
Molecular FormulaC33H33F2N5O7S
Molecular Weight681.72 g/mol
Exact Mass681.21
IUPAC Nameethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate
SMILESCCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1ccc(OCC2COC2)nc1
InChIInChI=1S/C33H33F2N5O7S/c1-4-46-33(42)39(16-24-26(34)6-5-7-27(24)35)32-29(31(41)37-22-10-13-28(36-14-22)47-19-20-17-45-18-20)25(15-38(2)3)30(48-32)21-8-11-23(12-9-21)40(43)44/h5-14,20H,4,15-19H2,1-3H3,(H,37,41)
InChIKeyALYKVVJNEHDSBM-UHFFFAOYSA-N
XLogP6.50
TPSA136.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 56.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)Nc1ccc(OCC2COC2)nc1.
What is the InChIKey of 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?
The InChIKey is ALYKVVJNEHDSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O7S/c1-4-46-33(42)39(16-24-26(34)6-5-7-27(24)35)32-29(31(41)37-22-10-13-28(36-14-22)47-19-20-17-45-18-20)25(15-38(2)3)30(48-32)21-8-11-23(12-9-21)40(43)44/h5-14,20H,4,15-19H2,1-3H3,(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 681.72 g/mol, XLogP of 6.50, 13 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]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate is sourced from PubChem (CID 163230503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).