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

C30H35FN2O3S — CID 93167030

IUPAC2-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C30H35FN2O3S/c1-20(2)17-32(30(35)24-7-5-6-8-26(24)31)18-29(34)33-15-13-28-25(14-16-37-28)27(33)19-36-23-11-9-22(10-12-23)21(3)4/h5-12,14,16,20-21,27H,13,15,17-19H2,1-4H3/t27-/m1/s1
InChIKeyRZMOCXBPRMEDIO-HHHXNRCGSA-N
MW522.69 g/mol
LogP6.31
Rot. Bonds9

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

2-fluoro-N-(2-methylpropyl)-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 93167030) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylpropyl)-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 Name2-fluoro-N-(2-methylpropyl)-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 CID93167030
Molecular FormulaC30H35FN2O3S
Molecular Weight522.69 g/mol
Exact Mass522.24
IUPAC Name2-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C30H35FN2O3S/c1-20(2)17-32(30(35)24-7-5-6-8-26(24)31)18-29(34)33-15-13-28-25(14-16-37-28)27(33)19-36-23-11-9-22(10-12-23)21(3)4/h5-12,14,16,20-21,27H,13,15,17-19H2,1-4H3/t27-/m1/s1
InChIKeyRZMOCXBPRMEDIO-HHHXNRCGSA-N
XLogP6.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-(2-methylpropyl)-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 2-fluoro-N-(2-methylpropyl)-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 2-fluoro-N-(2-methylpropyl)-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 93167030) is 2-fluoro-N-(2-methylpropyl)-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 2-fluoro-N-(2-methylpropyl)-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 2-fluoro-N-(2-methylpropyl)-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 CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylpropyl)-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 RZMOCXBPRMEDIO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-20(2)17-32(30(35)24-7-5-6-8-26(24)31)18-29(34)33-15-13-28-25(14-16-37-28)27(33)19-36-23-11-9-22(10-12-23)21(3)4/h5-12,14,16,20-21,27H,13,15,17-19H2,1-4H3/t27-/m1/s1.
What are the key properties of 2-fluoro-N-(2-methylpropyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?
2-fluoro-N-(2-methylpropyl)-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 522.69 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylpropyl)-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 93167030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).