[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

C20H21FINO3S — CID 139306012

IUPAC[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILESCC(=O)Oc1cc2c(s1)CCN(C(C(=O)CCCI)c1ccccc1F)C2
InChIInChI=1S/C20H21FINO3S/c1-13(24)26-19-11-14-12-23(10-8-18(14)27-19)20(17(25)7-4-9-22)15-5-2-3-6-16(15)21/h2-3,5-6,11,20H,4,7-10,12H2,1H3
InChIKeyGHFVFQLRFXYTKP-UHFFFAOYSA-N
MW501.36 g/mol
LogP4.70
Rot. Bonds7

About [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (PubChem CID 139306012) has the molecular formula C20H21FINO3S and a molecular weight of 501.36 g/mol. Its IUPAC name is [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.

Molecular Properties

Compound Name[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
PubChem CID139306012
Molecular FormulaC20H21FINO3S
Molecular Weight501.36 g/mol
Exact Mass501.03
IUPAC Name[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILESCC(=O)Oc1cc2c(s1)CCN(C(C(=O)CCCI)c1ccccc1F)C2
InChIInChI=1S/C20H21FINO3S/c1-13(24)26-19-11-14-12-23(10-8-18(14)27-19)20(17(25)7-4-9-22)15-5-2-3-6-16(15)21/h2-3,5-6,11,20H,4,7-10,12H2,1H3
InChIKeyGHFVFQLRFXYTKP-UHFFFAOYSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[1-(2-fluorophenyl)-2-oxopropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 171381090
[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 51371330
[5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 73416264
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;2-oxopropanoic acid
CID 73386932
[5-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 53378560
2-aminobutanedioic acid;[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 46701192
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 15289930
trideuteriomethyl (2S)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 77105398
methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 57387803
2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetic acid;hydrochloride
CID 71082518
4-[[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxy]-4-oxobutanoic acid
CID 72549341
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate
CID 87515109

Frequently Asked Questions

What is the IUPAC name of [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The IUPAC name of [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (CID 139306012) is [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.
What is the SMILES notation for [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The canonical SMILES for [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is CC(=O)Oc1cc2c(s1)CCN(C(C(=O)CCCI)c1ccccc1F)C2.
What is the InChIKey of [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The InChIKey is GHFVFQLRFXYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FINO3S/c1-13(24)26-19-11-14-12-23(10-8-18(14)27-19)20(17(25)7-4-9-22)15-5-2-3-6-16(15)21/h2-3,5-6,11,20H,4,7-10,12H2,1H3.
What are the key properties of [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate has a molecular weight of 501.36 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is sourced from PubChem (CID 139306012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).