N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide

C27H39NO4S2 — CID 142923456

About N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide

N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide (PubChem CID 142923456) has the molecular formula C27H39NO4S2 and a molecular weight of 505.75 g/mol. Its IUPAC name is N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide
• PubChem CID: 142923456
• Molecular Formula: C27H39NO4S2
• Molecular Weight: 505.75 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide
• SMILES: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(=O)NC(=O)C(C)C)s1
• InChI: InChI=1S/C27H39NO4S2/c1-10-27(11-2,23-15-19(6)25(33-23)34(31)28-24(30)17(3)4)20-12-13-21(18(5)14-20)32-16-22(29)26(7,8)9/h12-15,17H,10-11,16H2,1-9H3,(H,28,30)
• InChIKey: LVVANTNQJBHQKR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide?

The IUPAC name of N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide (CID 142923456) is N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide.

What is the SMILES notation for N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide?

The canonical SMILES for N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1cc(C)c(S(=O)NC(=O)C(C)C)s1.

What is the InChIKey of N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide?

The InChIKey is LVVANTNQJBHQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S2/c1-10-27(11-2,23-15-19(6)25(33-23)34(31)28-24(30)17(3)4)20-12-13-21(18(5)14-20)32-16-22(29)26(7,8)9/h12-15,17H,10-11,16H2,1-9H3,(H,28,30).

What are the key properties of N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide?

N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide has a molecular weight of 505.75 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide is sourced from PubChem (CID 142923456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).