1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C27H23N3O2S — CID 122188634

IUPAC1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CC1
InChIInChI=1S/C27H23N3O2S/c1-2-24(31)30-14-12-19(13-15-30)22-16-29-27(28)25-23(17-33-26(22)25)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h2-12,16-17H,1,13-15H2,(H2,28,29)
InChIKeyUFYXLOMOBZMQDS-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.14
Rot. Bonds5

About 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 122188634) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
PubChem CID122188634
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CC1
InChIInChI=1S/C27H23N3O2S/c1-2-24(31)30-14-12-19(13-15-30)22-16-29-27(28)25-23(17-33-26(22)25)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h2-12,16-17H,1,13-15H2,(H2,28,29)
InChIKeyUFYXLOMOBZMQDS-UHFFFAOYSA-N
XLogP6.14
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 122188634) is 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)CC1.
What is the InChIKey of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
The InChIKey is UFYXLOMOBZMQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-2-24(31)30-14-12-19(13-15-30)22-16-29-27(28)25-23(17-33-26(22)25)18-8-10-21(11-9-18)32-20-6-4-3-5-7-20/h2-12,16-17H,1,13-15H2,(H2,28,29).
What are the key properties of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?
1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 453.57 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122188634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).