N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide

C22H20ClN3O3S — CID 123403218

IUPACN-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2ccc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)s1
InChIInChI=1S/C22H20ClN3O3S/c1-14(27)19-6-7-20(30-19)16-4-5-18(17(23)12-16)29-11-10-25-22(28)9-3-15-2-8-21(24)26-13-15/h2-9,12-13H,10-11H2,1H3,(H2,24,26)(H,25,28)
InChIKeyZBIWKQFAXZNPTB-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.46
Rot. Bonds8

About N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide

N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (PubChem CID 123403218) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
PubChem CID123403218
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC NameN-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2ccc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)s1
InChIInChI=1S/C22H20ClN3O3S/c1-14(27)19-6-7-20(30-19)16-4-5-18(17(23)12-16)29-11-10-25-22(28)9-3-15-2-8-21(24)26-13-15/h2-9,12-13H,10-11H2,1H3,(H2,24,26)(H,25,28)
InChIKeyZBIWKQFAXZNPTB-UHFFFAOYSA-N
XLogP4.46
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (CID 123403218) is N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is CC(=O)c1ccc(-c2ccc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)s1.
What is the InChIKey of N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
The InChIKey is ZBIWKQFAXZNPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-14(27)19-6-7-20(30-19)16-4-5-18(17(23)12-16)29-11-10-25-22(28)9-3-15-2-8-21(24)26-13-15/h2-9,12-13H,10-11H2,1H3,(H2,24,26)(H,25,28).
What are the key properties of N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide has a molecular weight of 441.94 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-acetylthiophen-2-yl)-2-chlorophenoxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 123403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).