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

C19H17ClFNO3S — CID 87515109

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate
SMILESO=C(Cl)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C19H17ClFNO3S/c20-19(24)25-16-9-12-10-22(8-7-15(12)26-16)17(18(23)11-5-6-11)13-3-1-2-4-14(13)21/h1-4,9,11,17H,5-8,10H2
InChIKeyQKHARYFVEOMNIJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.70
Rot. Bonds5

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

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate (PubChem CID 87515109) has the molecular formula C19H17ClFNO3S and a molecular weight of 393.87 g/mol. Its IUPAC name is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate
PubChem CID87515109
Molecular FormulaC19H17ClFNO3S
Molecular Weight393.87 g/mol
Exact Mass393.06
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate
SMILESO=C(Cl)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C19H17ClFNO3S/c20-19(24)25-16-9-12-10-22(8-7-15(12)26-16)17(18(23)11-5-6-11)13-3-1-2-4-14(13)21/h1-4,9,11,17H,5-8,10H2
InChIKeyQKHARYFVEOMNIJ-UHFFFAOYSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate (CID 87515109) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate.
What is the SMILES notation for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate is O=C(Cl)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.
What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate?
The InChIKey is QKHARYFVEOMNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3S/c20-19(24)25-16-9-12-10-22(8-7-15(12)26-16)17(18(23)11-5-6-11)13-3-1-2-4-14(13)21/h1-4,9,11,17H,5-8,10H2.
What are the key properties of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate has a molecular weight of 393.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] carbonochloridate is sourced from PubChem (CID 87515109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).