3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide

C24H25ClF2N4O4S — CID 4176341

IUPAC3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide
SMILESCCOCCCNC(=O)C1=C(N)C(C(=O)Nc2ccc(OC(F)F)cc2)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClF2N4O4S/c1-2-34-13-3-12-29-21(32)18-19(28)20(36-23(18)31-16-6-4-14(25)5-7-16)22(33)30-15-8-10-17(11-9-15)35-24(26)27/h4-11,20,24H,2-3,12-13,28H2,1H3,(H,29,32)(H,30,33)/b31-23-
InChIKeyUXAFCUNYGDBYMH-SXBRIOAWSA-N
MW539.00 g/mol
LogP4.48
Rot. Bonds11

About 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide

3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide (PubChem CID 4176341) has the molecular formula C24H25ClF2N4O4S and a molecular weight of 539.00 g/mol. Its IUPAC name is 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide
PubChem CID4176341
Molecular FormulaC24H25ClF2N4O4S
Molecular Weight539.00 g/mol
Exact Mass538.13
IUPAC Name3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide
SMILESCCOCCCNC(=O)C1=C(N)C(C(=O)Nc2ccc(OC(F)F)cc2)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClF2N4O4S/c1-2-34-13-3-12-29-21(32)18-19(28)20(36-23(18)31-16-6-4-14(25)5-7-16)22(33)30-15-8-10-17(11-9-15)35-24(26)27/h4-11,20,24H,2-3,12-13,28H2,1H3,(H,29,32)(H,30,33)/b31-23-
InChIKeyUXAFCUNYGDBYMH-SXBRIOAWSA-N
XLogP4.48
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide?
The IUPAC name of 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide (CID 4176341) is 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide.
What is the SMILES notation for 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide?
The canonical SMILES for 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide is CCOCCCNC(=O)C1=C(N)C(C(=O)Nc2ccc(OC(F)F)cc2)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide?
The InChIKey is UXAFCUNYGDBYMH-SXBRIOAWSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4S/c1-2-34-13-3-12-29-21(32)18-19(28)20(36-23(18)31-16-6-4-14(25)5-7-16)22(33)30-15-8-10-17(11-9-15)35-24(26)27/h4-11,20,24H,2-3,12-13,28H2,1H3,(H,29,32)(H,30,33)/b31-23-.
What are the key properties of 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide?
3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide has a molecular weight of 539.00 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide is sourced from PubChem (CID 4176341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).