ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate

C27H29F2N3O6S — CID 175675347

IUPACethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCCOC(=O)N(Cc1cc(F)ccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)OCC
InChIInChI=1S/C27H29F2N3O6S/c1-5-13-38-27(34)31(15-18-14-19(28)9-12-22(18)29)25-23(26(33)37-6-2)21(16-30(3)4)24(39-25)17-7-10-20(11-8-17)32(35)36/h7-12,14H,5-6,13,15-16H2,1-4H3
InChIKeyYEJZPCBLTHWBKM-UHFFFAOYSA-N
MW561.61 g/mol
LogP6.39
Rot. Bonds11

About ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 175675347) has the molecular formula C27H29F2N3O6S and a molecular weight of 561.61 g/mol. Its IUPAC name is ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID175675347
Molecular FormulaC27H29F2N3O6S
Molecular Weight561.61 g/mol
Exact Mass561.17
IUPAC Nameethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCCOC(=O)N(Cc1cc(F)ccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)OCC
InChIInChI=1S/C27H29F2N3O6S/c1-5-13-38-27(34)31(15-18-14-19(28)9-12-22(18)29)25-23(26(33)37-6-2)21(16-30(3)4)24(39-25)17-7-10-20(11-8-17)32(35)36/h7-12,14H,5-6,13,15-16H2,1-4H3
InChIKeyYEJZPCBLTHWBKM-UHFFFAOYSA-N
XLogP6.39
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate (CID 175675347) is ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate is CCCOC(=O)N(Cc1cc(F)ccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is YEJZPCBLTHWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O6S/c1-5-13-38-27(34)31(15-18-14-19(28)9-12-22(18)29)25-23(26(33)37-6-2)21(16-30(3)4)24(39-25)17-7-10-20(11-8-17)32(35)36/h7-12,14H,5-6,13,15-16H2,1-4H3.
What are the key properties of ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 175675347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).