N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide

C29H33ClFN3O5S — CID 164851989

IUPACN-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide
SMILESCOCCOc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCCCCNC(=O)CCc2ccc(F)cc2)s1
InChIInChI=1S/C29H33ClFN3O5S/c1-38-17-18-39-24-12-9-21(30)19-23(24)33-29(37)25-13-15-28(40-25)34-27(36)5-3-2-4-16-32-26(35)14-8-20-6-10-22(31)11-7-20/h6-7,9-13,15,19H,2-5,8,14,16-18H2,1H3,(H,32,35)(H,33,37)(H,34,36)
InChIKeyWAZMOVGXGOKSEI-UHFFFAOYSA-N
MW590.12 g/mol
LogP6.07
Rot. Bonds16

About N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide

N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide (PubChem CID 164851989) has the molecular formula C29H33ClFN3O5S and a molecular weight of 590.12 g/mol. Its IUPAC name is N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide
PubChem CID164851989
Molecular FormulaC29H33ClFN3O5S
Molecular Weight590.12 g/mol
Exact Mass589.18
IUPAC NameN-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide
SMILESCOCCOc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCCCCNC(=O)CCc2ccc(F)cc2)s1
InChIInChI=1S/C29H33ClFN3O5S/c1-38-17-18-39-24-12-9-21(30)19-23(24)33-29(37)25-13-15-28(40-25)34-27(36)5-3-2-4-16-32-26(35)14-8-20-6-10-22(31)11-7-20/h6-7,9-13,15,19H,2-5,8,14,16-18H2,1H3,(H,32,35)(H,33,37)(H,34,36)
InChIKeyWAZMOVGXGOKSEI-UHFFFAOYSA-N
XLogP6.07
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide (CID 164851989) is N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide is COCCOc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)CCCCCNC(=O)CCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide?
The InChIKey is WAZMOVGXGOKSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O5S/c1-38-17-18-39-24-12-9-21(30)19-23(24)33-29(37)25-13-15-28(40-25)34-27(36)5-3-2-4-16-32-26(35)14-8-20-6-10-22(31)11-7-20/h6-7,9-13,15,19H,2-5,8,14,16-18H2,1H3,(H,32,35)(H,33,37)(H,34,36).
What are the key properties of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide?
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide has a molecular weight of 590.12 g/mol, XLogP of 6.07, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2-methoxyethoxy)phenyl]-5-[6-[3-(4-fluorophenyl)propanoylamino]hexanoylamino]thiophene-2-carboxamide is sourced from PubChem (CID 164851989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).