4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C29H33FN2O4S — CID 93167039

IUPAC4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCOCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O4S/c1-20(2)21-6-10-24(11-7-21)36-19-26-25-13-17-37-27(25)12-14-32(26)28(33)18-31(15-16-35-3)29(34)22-4-8-23(30)9-5-22/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3/t26-/m1/s1
InChIKeyVCWKVXRJORRJPJ-AREMUKBSSA-N
MW524.66 g/mol
LogP5.30
Rot. Bonds10

About 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 93167039) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
PubChem CID93167039
Molecular FormulaC29H33FN2O4S
Molecular Weight524.66 g/mol
Exact Mass524.21
IUPAC Name4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCOCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O4S/c1-20(2)21-6-10-24(11-7-21)36-19-26-25-13-17-37-27(25)12-14-32(26)28(33)18-31(15-16-35-3)29(34)22-4-8-23(30)9-5-22/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3/t26-/m1/s1
InChIKeyVCWKVXRJORRJPJ-AREMUKBSSA-N
XLogP5.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 93167039) is 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
The InChIKey is VCWKVXRJORRJPJ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33FN2O4S/c1-20(2)21-6-10-24(11-7-21)36-19-26-25-13-17-37-27(25)12-14-32(26)28(33)18-31(15-16-35-3)29(34)22-4-8-23(30)9-5-22/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3/t26-/m1/s1.
What are the key properties of 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 524.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 93167039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).