N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C30H35ClN2O2S — CID 92515847

About N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 92515847) has the molecular formula C30H35ClN2O2S and a molecular weight of 523.14 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 92515847
• Molecular Formula: C30H35ClN2O2S
• Molecular Weight: 523.14 g/mol
• Exact Mass: 522.21
• IUPAC Name: N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H35ClN2O2S/c1-6-20(2)33(29(35)22-7-11-23(12-8-22)30(3,4)5)19-27(34)32-17-15-26-25(16-18-36-26)28(32)21-9-13-24(31)14-10-21/h7-14,16,18,20,28H,6,15,17,19H2,1-5H3/t20-,28-/m0/s1
• InChIKey: LUCRHMMONRIROW-MMTVBGGISA-N
• XLogP: 7.11
• 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	523.14
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 92515847) is N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is LUCRHMMONRIROW-MMTVBGGISA-N. The full InChI is InChI=1S/C30H35ClN2O2S/c1-6-20(2)33(29(35)22-7-11-23(12-8-22)30(3,4)5)19-27(34)32-17-15-26-25(16-18-36-26)28(32)21-9-13-24(31)14-10-21/h7-14,16,18,20,28H,6,15,17,19H2,1-5H3/t20-,28-/m0/s1.

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

N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 523.14 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 92515847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).