1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone

C21H24FNO3S — CID 150859352

IUPAC1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
SMILESCCOCOc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C21H24FNO3S/c1-2-25-13-26-19-11-15-12-23(10-9-18(15)27-19)20(21(24)14-7-8-14)16-5-3-4-6-17(16)22/h3-6,11,14,20H,2,7-10,12-13H2,1H3
InChIKeyKRRICBZZAPJSFI-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.34
Rot. Bonds8

About 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone

1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 150859352) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID150859352
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
SMILESCCOCOc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C21H24FNO3S/c1-2-25-13-26-19-11-15-12-23(10-9-18(15)27-19)20(21(24)14-7-8-14)16-5-3-4-6-17(16)22/h3-6,11,14,20H,2,7-10,12-13H2,1H3
InChIKeyKRRICBZZAPJSFI-UHFFFAOYSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 19919514
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 15289930
1-cyclopropyl-2-(2-fluorophenyl)-2-(2-methoxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 68895421
[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] carbonochloridate
CID 87515109
[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
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] 2-azidoacetate
CID 90206751
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-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 53378560
[5-[1-(2-fluorophenyl)-2-oxopropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride
CID 171381090

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone (CID 150859352) is 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone is CCOCOc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is KRRICBZZAPJSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-2-25-13-26-19-11-15-12-23(10-9-18(15)27-19)20(21(24)14-7-8-14)16-5-3-4-6-17(16)22/h3-6,11,14,20H,2,7-10,12-13H2,1H3.
What are the key properties of 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone?
1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 389.49 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 150859352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).