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

C22H24FNO3S — CID 15289931

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C22H24FNO3S/c1-2-5-19(25)27-20-12-15-13-24(11-10-18(15)28-20)21(22(26)14-8-9-14)16-6-3-4-7-17(16)23/h3-4,6-7,12,14,21H,2,5,8-11,13H2,1H3
InChIKeyXNTSRZRBMHPCPL-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.67
Rot. Bonds7

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

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate (PubChem CID 15289931) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 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] butanoate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
PubChem CID15289931
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C22H24FNO3S/c1-2-5-19(25)27-20-12-15-13-24(11-10-18(15)28-20)21(22(26)14-8-9-14)16-6-3-4-7-17(16)23/h3-4,6-7,12,14,21H,2,5,8-11,13H2,1H3
InChIKeyXNTSRZRBMHPCPL-UHFFFAOYSA-N
XLogP4.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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] butanoate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate (CID 15289931) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate.
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] butanoate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate is CCCC(=O)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] butanoate?
The InChIKey is XNTSRZRBMHPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-2-5-19(25)27-20-12-15-13-24(11-10-18(15)28-20)21(22(26)14-8-9-14)16-6-3-4-7-17(16)23/h3-4,6-7,12,14,21H,2,5,8-11,13H2,1H3.
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] butanoate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate has a molecular weight of 401.50 g/mol, XLogP of 4.67, 7 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] butanoate is sourced from PubChem (CID 15289931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).