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

C21H19ClN4O3S — CID 123198095

IUPACN-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2cnc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)s1
InChIInChI=1S/C21H19ClN4O3S/c1-13(27)17-4-5-18(30-17)15-10-16(22)21(26-12-15)29-9-8-24-20(28)7-3-14-2-6-19(23)25-11-14/h2-7,10-12H,8-9H2,1H3,(H2,23,25)(H,24,28)
InChIKeyJOCYYBXYPBXJDC-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.85
Rot. Bonds8

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

N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (PubChem CID 123198095) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
PubChem CID123198095
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2cnc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)s1
InChIInChI=1S/C21H19ClN4O3S/c1-13(27)17-4-5-18(30-17)15-10-16(22)21(26-12-15)29-9-8-24-20(28)7-3-14-2-6-19(23)25-11-14/h2-7,10-12H,8-9H2,1H3,(H2,23,25)(H,24,28)
InChIKeyJOCYYBXYPBXJDC-UHFFFAOYSA-N
XLogP3.85
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (CID 123198095) is N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is CC(=O)c1ccc(-c2cnc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)s1.
What is the InChIKey of N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
The InChIKey is JOCYYBXYPBXJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-13(27)17-4-5-18(30-17)15-10-16(22)21(26-12-15)29-9-8-24-20(28)7-3-14-2-6-19(23)25-11-14/h2-7,10-12H,8-9H2,1H3,(H2,23,25)(H,24,28).
What are the key properties of N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?
N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide has a molecular weight of 442.93 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(5-acetylthiophen-2-yl)-3-chloro-2-pyridinyl]oxy]ethyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 123198095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).