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

C22H25FN2O2S — CID 19919497

IUPACN-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide
SMILESCCCC(=O)Nc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C22H25FN2O2S/c1-2-5-19(26)24-20-12-15-13-25(11-10-18(15)28-20)21(22(27)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,(H,24,26)
InChIKeyLWRGIKWJJWWLAM-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.70
Rot. Bonds7

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

N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide (PubChem CID 19919497) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide
PubChem CID19919497
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC NameN-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide
SMILESCCCC(=O)Nc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
InChIInChI=1S/C22H25FN2O2S/c1-2-5-19(26)24-20-12-15-13-25(11-10-18(15)28-20)21(22(27)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,(H,24,26)
InChIKeyLWRGIKWJJWWLAM-UHFFFAOYSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide?
The IUPAC name of N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide (CID 19919497) is N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide?
The canonical SMILES for N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide is CCCC(=O)Nc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.
What is the InChIKey of N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide?
The InChIKey is LWRGIKWJJWWLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-2-5-19(26)24-20-12-15-13-25(11-10-18(15)28-20)21(22(27)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,(H,24,26).
What are the key properties of N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide?
N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide has a molecular weight of 400.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]butanamide is sourced from PubChem (CID 19919497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).