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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Related Compounds

(E)-3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enal
CID 18450607
3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enal
CID 73446371
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;propanedioic acid
CID 54759634
1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 70685599
3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-N-[(3S)-pyrrolidin-3-yl]prop-2-enamide
CID 68680347
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 54759635
1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 168972856
7-[3-(diethylamino)prop-1-enyl]-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
CID 68678857
2-[1-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enyl]piperidin-4-yl]ethanol
CID 68678654
tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]prop-2-enoylamino]pyrrolidine-1-carboxylate
CID 68679171
1-[4-[4-amino-7-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 70681377
1-[4-[4-amino-7-[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 70683473

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).