N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide

C24H31FN2O3S — CID 93169783

IUPACN-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)CC(C)C
InChIInChI=1S/C24H31FN2O3S/c1-4-11-26(23(28)14-17(2)3)15-24(29)27-12-9-22-18(10-13-31-22)20(27)16-30-21-8-6-5-7-19(21)25/h5-8,10,13,17,20H,4,9,11-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyJJPRZTOGQCOLIS-HXUWFJFHSA-N
MW446.59 g/mol
LogP4.68
Rot. Bonds9

About N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide (PubChem CID 93169783) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide.

Molecular Properties

Compound NameN-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide
PubChem CID93169783
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC NameN-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide
SMILESCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)CC(C)C
InChIInChI=1S/C24H31FN2O3S/c1-4-11-26(23(28)14-17(2)3)15-24(29)27-12-9-22-18(10-13-31-22)20(27)16-30-21-8-6-5-7-19(21)25/h5-8,10,13,17,20H,4,9,11-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyJJPRZTOGQCOLIS-HXUWFJFHSA-N
XLogP4.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 93168116
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 93169777
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methylbutanamide
CID 93169667
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 93169789
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)acetamide
CID 93169977
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide
CID 93170238
1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-dipropylurea
CID 93172154
N-(2-methoxyethyl)-3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 46012286
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 93169753
N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 93169670
3-methyl-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)butanamide
CID 93171020
N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 93167878

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide?
The IUPAC name of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide (CID 93169783) is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide.
What is the SMILES notation for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide?
The canonical SMILES for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide is CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)CC(C)C.
What is the InChIKey of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide?
The InChIKey is JJPRZTOGQCOLIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-4-11-26(23(28)14-17(2)3)15-24(29)27-12-9-22-18(10-13-31-22)20(27)16-30-21-8-6-5-7-19(21)25/h5-8,10,13,17,20H,4,9,11-12,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide?
N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide has a molecular weight of 446.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-propylbutanamide is sourced from PubChem (CID 93169783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).