(E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide

C17H13ClFN3OS — CID 18450564

IUPAC(E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(F)c(Cl)c3)csc12
InChIInChI=1S/C17H13ClFN3OS/c1-21-14(23)5-3-10-7-22-17(20)15-11(8-24-16(10)15)9-2-4-13(19)12(18)6-9/h2-8H,1H3,(H2,20,22)(H,21,23)/b5-3+
InChIKeyFPMHOLOFZPHNSV-HWKANZROSA-N
MW361.83 g/mol
LogP4.10
Rot. Bonds3

About (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide

(E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide (PubChem CID 18450564) has the molecular formula C17H13ClFN3OS and a molecular weight of 361.83 g/mol. Its IUPAC name is (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide
PubChem CID18450564
Molecular FormulaC17H13ClFN3OS
Molecular Weight361.83 g/mol
Exact Mass361.05
IUPAC Name(E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(F)c(Cl)c3)csc12
InChIInChI=1S/C17H13ClFN3OS/c1-21-14(23)5-3-10-7-22-17(20)15-11(8-24-16(10)15)9-2-4-13(19)12(18)6-9/h2-8H,1H3,(H2,20,22)(H,21,23)/b5-3+
InChIKeyFPMHOLOFZPHNSV-HWKANZROSA-N
XLogP4.10
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide (CID 18450564) is (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(F)c(Cl)c3)csc12.
What is the InChIKey of (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
The InChIKey is FPMHOLOFZPHNSV-HWKANZROSA-N. The full InChI is InChI=1S/C17H13ClFN3OS/c1-21-14(23)5-3-10-7-22-17(20)15-11(8-24-16(10)15)9-2-4-13(19)12(18)6-9/h2-8H,1H3,(H2,20,22)(H,21,23)/b5-3+.
What are the key properties of (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
(E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide has a molecular weight of 361.83 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 18450564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).