N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide

C20H19N3O3S — CID 146319976

IUPACN-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3c(=O)cc(N4CCNCC4)oc23)c1
InChIInChI=1S/C20H19N3O3S/c1-2-17(25)22-14-5-3-4-13(10-14)15-12-27-20-16(24)11-18(26-19(15)20)23-8-6-21-7-9-23/h2-5,10-12,21H,1,6-9H2,(H,22,25)
InChIKeyMQKWHHLOMLDWQV-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.06
Rot. Bonds4

About N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide

N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide (PubChem CID 146319976) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
PubChem CID146319976
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2csc3c(=O)cc(N4CCNCC4)oc23)c1
InChIInChI=1S/C20H19N3O3S/c1-2-17(25)22-14-5-3-4-13(10-14)15-12-27-20-16(24)11-18(26-19(15)20)23-8-6-21-7-9-23/h2-5,10-12,21H,1,6-9H2,(H,22,25)
InChIKeyMQKWHHLOMLDWQV-UHFFFAOYSA-N
XLogP3.06
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide (CID 146319976) is N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2csc3c(=O)cc(N4CCNCC4)oc23)c1.
What is the InChIKey of N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide?
The InChIKey is MQKWHHLOMLDWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-17(25)22-14-5-3-4-13(10-14)15-12-27-20-16(24)11-18(26-19(15)20)23-8-6-21-7-9-23/h2-5,10-12,21H,1,6-9H2,(H,22,25).
What are the key properties of N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide?
N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide has a molecular weight of 381.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146319976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).