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

C23H29FN2O4S — CID 93170131

IUPACN-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide
SMILESCC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)COC
InChIInChI=1S/C23H29FN2O4S/c1-4-16(2)26(23(28)15-29-3)13-22(27)25-10-8-21-19(9-11-31-21)20(25)14-30-18-7-5-6-17(24)12-18/h5-7,9,11-12,16,20H,4,8,10,13-15H2,1-3H3/t16-,20+/m0/s1
InChIKeyDXCXJIWIJWYLJG-OXJNMPFZSA-N
MW448.56 g/mol
LogP3.67
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide (PubChem CID 93170131) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide
PubChem CID93170131
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide
SMILESCC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)COC
InChIInChI=1S/C23H29FN2O4S/c1-4-16(2)26(23(28)15-29-3)13-22(27)25-10-8-21-19(9-11-31-21)20(25)14-30-18-7-5-6-17(24)12-18/h5-7,9,11-12,16,20H,4,8,10,13-15H2,1-3H3/t16-,20+/m0/s1
InChIKeyDXCXJIWIJWYLJG-OXJNMPFZSA-N
XLogP3.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-methoxy-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]acetamide
CID 93167659
N-butan-2-yl-N-[2-[4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide
CID 46012125
N-butan-2-yl-N-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide
CID 46011877
N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93170110
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93170108
1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 46012801
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93170139
1-butan-2-yl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
CID 46012804
1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
CID 93172235
N-[(2R)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93170086
N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)acetamide
CID 93170474
1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 93172223

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide (CID 93170131) is N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)COC.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide?
The InChIKey is DXCXJIWIJWYLJG-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-4-16(2)26(23(28)15-29-3)13-22(27)25-10-8-21-19(9-11-31-21)20(25)14-30-18-7-5-6-17(24)12-18/h5-7,9,11-12,16,20H,4,8,10,13-15H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide?
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide has a molecular weight of 448.56 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxyacetamide is sourced from PubChem (CID 93170131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).