[[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate

C32H28F4N2O4S — CID 161402104

IUPAC[[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(C)(NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)ccc21
InChIInChI=1S/C32H28F4N2O4S/c1-4-38-25-13-11-20(29(40)28-10-7-15-43-28)16-22(25)23-17-21(12-14-26(23)38)31(3,37-42-19(2)39)24-8-5-6-9-27(24)41-18-32(35,36)30(33)34/h5-17,30,37H,4,18H2,1-3H3
InChIKeyVUJFTGJOESINHA-UHFFFAOYSA-N
MW612.65 g/mol
LogP7.72
Rot. Bonds11

About [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate

[[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate (PubChem CID 161402104) has the molecular formula C32H28F4N2O4S and a molecular weight of 612.65 g/mol. Its IUPAC name is [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate.

Molecular Properties

Compound Name[[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate
PubChem CID161402104
Molecular FormulaC32H28F4N2O4S
Molecular Weight612.65 g/mol
Exact Mass612.17
IUPAC Name[[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate
SMILESCCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(C)(NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)ccc21
InChIInChI=1S/C32H28F4N2O4S/c1-4-38-25-13-11-20(29(40)28-10-7-15-43-28)16-22(25)23-17-21(12-14-26(23)38)31(3,37-42-19(2)39)24-8-5-6-9-27(24)41-18-32(35,36)30(33)34/h5-17,30,37H,4,18H2,1-3H3
InChIKeyVUJFTGJOESINHA-UHFFFAOYSA-N
XLogP7.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate?
The IUPAC name of [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate (CID 161402104) is [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate.
What is the SMILES notation for [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate?
The canonical SMILES for [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate is CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(C(C)(NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)ccc21.
What is the InChIKey of [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate?
The InChIKey is VUJFTGJOESINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N2O4S/c1-4-38-25-13-11-20(29(40)28-10-7-15-43-28)16-22(25)23-17-21(12-14-26(23)38)31(3,37-42-19(2)39)24-8-5-6-9-27(24)41-18-32(35,36)30(33)34/h5-17,30,37H,4,18H2,1-3H3.
What are the key properties of [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate?
[[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate has a molecular weight of 612.65 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]-1-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]amino] acetate is sourced from PubChem (CID 161402104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).