N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide

C27H23N5O2S — CID 122188517

IUPACN-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C27H23N5O2S/c1-2-24(33)29-12-13-32-16-19(14-31-32)22-15-30-27(28)25-23(17-35-26(22)25)18-8-10-21(11-9-18)34-20-6-4-3-5-7-20/h2-11,14-17H,1,12-13H2,(H2,28,30)(H,29,33)
InChIKeyRKIFAARLAPFAHQ-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.50
Rot. Bonds8

About N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide

N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide (PubChem CID 122188517) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide
PubChem CID122188517
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC NameN-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C27H23N5O2S/c1-2-24(33)29-12-13-32-16-19(14-31-32)22-15-30-27(28)25-23(17-35-26(22)25)18-8-10-21(11-9-18)34-20-6-4-3-5-7-20/h2-11,14-17H,1,12-13H2,(H2,28,30)(H,29,33)
InChIKeyRKIFAARLAPFAHQ-UHFFFAOYSA-N
XLogP5.50
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide (CID 122188517) is N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide is C=CC(=O)NCCn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1.
What is the InChIKey of N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide?
The InChIKey is RKIFAARLAPFAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-2-24(33)29-12-13-32-16-19(14-31-32)22-15-30-27(28)25-23(17-35-26(22)25)18-8-10-21(11-9-18)34-20-6-4-3-5-7-20/h2-11,14-17H,1,12-13H2,(H2,28,30)(H,29,33).
What are the key properties of N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide?
N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide has a molecular weight of 481.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 122188517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).