ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate

C29H34F2N4O6S — CID 172866482

IUPACethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OC(C)C)sc(-c2ccc(NC(=O)NOC)cc2)c1CN(C)C
InChIInChI=1S/C29H34F2N4O6S/c1-7-40-27(36)24-21(15-34(4)5)25(18-11-13-19(14-12-18)32-28(37)33-39-6)42-26(24)35(29(38)41-17(2)3)16-20-22(30)9-8-10-23(20)31/h8-14,17H,7,15-16H2,1-6H3,(H2,32,33,37)
InChIKeyIFFRNBJRPLGIJC-UHFFFAOYSA-N
MW604.68 g/mol
LogP6.17
Rot. Bonds11

About ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate

ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate (PubChem CID 172866482) has the molecular formula C29H34F2N4O6S and a molecular weight of 604.68 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate
PubChem CID172866482
Molecular FormulaC29H34F2N4O6S
Molecular Weight604.68 g/mol
Exact Mass604.22
IUPAC Nameethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OC(C)C)sc(-c2ccc(NC(=O)NOC)cc2)c1CN(C)C
InChIInChI=1S/C29H34F2N4O6S/c1-7-40-27(36)24-21(15-34(4)5)25(18-11-13-19(14-12-18)32-28(37)33-39-6)42-26(24)35(29(38)41-17(2)3)16-20-22(30)9-8-10-23(20)31/h8-14,17H,7,15-16H2,1-6H3,(H2,32,33,37)
InChIKeyIFFRNBJRPLGIJC-UHFFFAOYSA-N
XLogP6.17
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate (CID 172866482) is ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OC(C)C)sc(-c2ccc(NC(=O)NOC)cc2)c1CN(C)C.
What is the InChIKey of ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate?
The InChIKey is IFFRNBJRPLGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O6S/c1-7-40-27(36)24-21(15-34(4)5)25(18-11-13-19(14-12-18)32-28(37)33-39-6)42-26(24)35(29(38)41-17(2)3)16-20-22(30)9-8-10-23(20)31/h8-14,17H,7,15-16H2,1-6H3,(H2,32,33,37).
What are the key properties of ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate?
ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate has a molecular weight of 604.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorophenyl)methyl-propan-2-yloxycarbonylamino]-4-[(dimethylamino)methyl]-5-[4-(methoxycarbamoylamino)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 172866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).