3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide

C26H24N4O2S — CID 68680347

IUPAC3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide
SMILESNc1ncc(C=CC(=O)N[C@H]2CCNC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C26H24N4O2S/c27-26-24-22(17-6-9-21(10-7-17)32-20-4-2-1-3-5-20)16-33-25(24)18(14-29-26)8-11-23(31)30-19-12-13-28-15-19/h1-11,14,16,19,28H,12-13,15H2,(H2,27,29)(H,30,31)/t19-/m0/s1
InChIKeyBCZJFIJMENPXIC-IBGZPJMESA-N
MW456.57 g/mol
LogP4.83
Rot. Bonds6

About 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide

3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide (PubChem CID 68680347) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide
PubChem CID68680347
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide
SMILESNc1ncc(C=CC(=O)N[C@H]2CCNC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C26H24N4O2S/c27-26-24-22(17-6-9-21(10-7-17)32-20-4-2-1-3-5-20)16-33-25(24)18(14-29-26)8-11-23(31)30-19-12-13-28-15-19/h1-11,14,16,19,28H,12-13,15H2,(H2,27,29)(H,30,31)/t19-/m0/s1
InChIKeyBCZJFIJMENPXIC-IBGZPJMESA-N
XLogP4.83
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide (CID 68680347) is 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide is Nc1ncc(C=CC(=O)N[C@H]2CCNC2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is BCZJFIJMENPXIC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24N4O2S/c27-26-24-22(17-6-9-21(10-7-17)32-20-4-2-1-3-5-20)16-33-25(24)18(14-29-26)8-11-23(31)30-19-12-13-28-15-19/h1-11,14,16,19,28H,12-13,15H2,(H2,27,29)(H,30,31)/t19-/m0/s1.
What are the key properties of 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide?
3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 456.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 68680347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).