1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone

About 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone (PubChem CID 93220913) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone.

Molecular Properties

Compound Name	1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone
PubChem CID	93220913
Molecular Formula	C27H31FN2O5S
Molecular Weight	514.62 g/mol
Exact Mass	514.19
IUPAC Name	1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone
SMILES	C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccco1
InChI	InChI=1S/C27H31FN2O5S/c1-2-11-29(15-21(31)17-33-18-23-4-3-13-34-23)16-27(32)30-12-9-26-24(10-14-36-26)25(30)19-35-22-7-5-20(28)6-8-22/h2-8,10,13-14,21,25,31H,1,9,11-12,15-19H2/t21-,25-/m0/s1
InChIKey	UNAXLEMRMDDTHD-OFVILXPXSA-N
XLogP	4.05
TPSA	75.38 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone?

The IUPAC name of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone (CID 93220913) is 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone.

What is the SMILES notation for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone?

The canonical SMILES for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCc1ccco1.

What is the InChIKey of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone?

The InChIKey is UNAXLEMRMDDTHD-OFVILXPXSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-2-11-29(15-21(31)17-33-18-23-4-3-13-34-23)16-27(32)30-12-9-26-24(10-14-36-26)25(30)19-35-22-7-5-20(28)6-8-22/h2-8,10,13-14,21,25,31H,1,9,11-12,15-19H2/t21-,25-/m0/s1.

What are the key properties of 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone?

1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone has a molecular weight of 514.62 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]ethanone is sourced from PubChem (CID 93220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).