N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide

C30H35FN2O2S — CID 3252663

About N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 3252663) has the molecular formula C30H35FN2O2S and a molecular weight of 506.69 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
• PubChem CID: 3252663
• Molecular Formula: C30H35FN2O2S
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C30H35FN2O2S/c1-20(2)18-32(29(35)22-7-6-8-24(31)17-22)19-27(34)33-15-13-26-25(14-16-36-26)28(33)21-9-11-23(12-10-21)30(3,4)5/h6-12,14,16-17,20,28H,13,15,18-19H2,1-5H3
• InChIKey: JGLUBSXCGGPCCH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide (CID 3252663) is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

The InChIKey is JGLUBSXCGGPCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2S/c1-20(2)18-32(29(35)22-7-6-8-24(31)17-22)19-27(34)33-15-13-26-25(14-16-36-26)28(33)21-9-11-23(12-10-21)30(3,4)5/h6-12,14,16-17,20,28H,13,15,18-19H2,1-5H3.

What are the key properties of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide?

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 506.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3252663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).