ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate

C26H27ClF2N2O4S — CID 168952950

IUPACethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(Cl)cc2)c1CN(C)C
InChIInChI=1S/C26H27ClF2N2O4S/c1-5-34-25(32)22-19(14-30(3)4)23(16-10-12-17(27)13-11-16)36-24(22)31(26(33)35-6-2)15-18-20(28)8-7-9-21(18)29/h7-13H,5-6,14-15H2,1-4H3
InChIKeyZSUSKSXQMHQQDG-UHFFFAOYSA-N
MW537.03 g/mol
LogP6.75
Rot. Bonds9

About ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate

ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate (PubChem CID 168952950) has the molecular formula C26H27ClF2N2O4S and a molecular weight of 537.03 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate
PubChem CID168952950
Molecular FormulaC26H27ClF2N2O4S
Molecular Weight537.03 g/mol
Exact Mass536.13
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(Cl)cc2)c1CN(C)C
InChIInChI=1S/C26H27ClF2N2O4S/c1-5-34-25(32)22-19(14-30(3)4)23(16-10-12-17(27)13-11-16)36-24(22)31(26(33)35-6-2)15-18-20(28)8-7-9-21(18)29/h7-13H,5-6,14-15H2,1-4H3
InChIKeyZSUSKSXQMHQQDG-UHFFFAOYSA-N
XLogP6.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate (CID 168952950) is ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(Cl)cc2)c1CN(C)C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate?
The InChIKey is ZSUSKSXQMHQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N2O4S/c1-5-34-25(32)22-19(14-30(3)4)23(16-10-12-17(27)13-11-16)36-24(22)31(26(33)35-6-2)15-18-20(28)8-7-9-21(18)29/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate has a molecular weight of 537.03 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 168952950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).