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

C30H34Cl2N2O2S — CID 98171438

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

N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide (PubChem CID 98171438) has the molecular formula C30H34Cl2N2O2S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
• PubChem CID: 98171438
• Molecular Formula: C30H34Cl2N2O2S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H34Cl2N2O2S/c1-19(2)17-33(29(36)23-11-10-22(31)16-25(23)32)18-27(35)34-14-12-26-24(13-15-37-26)28(34)20-6-8-21(9-7-20)30(3,4)5/h6-11,13,15-16,19,28H,12,14,17-18H2,1-5H3/t28-/m1/s1
• InChIKey: TUADDATVWLDUDT-MUUNZHRXSA-N
• XLogP: 7.62
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide (CID 98171438) is N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is TUADDATVWLDUDT-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2S/c1-19(2)17-33(29(36)23-11-10-22(31)16-25(23)32)18-27(35)34-14-12-26-24(13-15-37-26)28(34)20-6-8-21(9-7-20)30(3,4)5/h6-11,13,15-16,19,28H,12,14,17-18H2,1-5H3/t28-/m1/s1.

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

N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide has a molecular weight of 557.59 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 98171438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).