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

C24H21FN2O3S — CID 53303992

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate
SMILESO=C(Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2)c1cccnc1
InChIInChI=1S/C24H21FN2O3S/c25-19-6-2-1-5-18(19)22(23(28)15-7-8-15)27-11-9-20-17(14-27)12-21(31-20)30-24(29)16-4-3-10-26-13-16/h1-6,10,12-13,15,22H,7-9,11,14H2
InChIKeyOPUWTRLUGRSZCZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.58
Rot. Bonds6

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

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate (PubChem CID 53303992) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 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] pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate
PubChem CID53303992
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate
SMILESO=C(Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2)c1cccnc1
InChIInChI=1S/C24H21FN2O3S/c25-19-6-2-1-5-18(19)22(23(28)15-7-8-15)27-11-9-20-17(14-27)12-21(31-20)30-24(29)16-4-3-10-26-13-16/h1-6,10,12-13,15,22H,7-9,11,14H2
InChIKeyOPUWTRLUGRSZCZ-UHFFFAOYSA-N
XLogP4.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] pyridine-3-carboxylate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate (CID 53303992) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate.
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] pyridine-3-carboxylate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate is O=C(Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2)c1cccnc1.
What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate?
The InChIKey is OPUWTRLUGRSZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c25-19-6-2-1-5-18(19)22(23(28)15-7-8-15)27-11-9-20-17(14-27)12-21(31-20)30-24(29)16-4-3-10-26-13-16/h1-6,10,12-13,15,22H,7-9,11,14H2.
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] pyridine-3-carboxylate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] pyridine-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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] pyridine-3-carboxylate is sourced from PubChem (CID 53303992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).