N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane

C23H36N2O4S3 — CID 160930853

About N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane (PubChem CID 160930853) has the molecular formula C23H36N2O4S3 and a molecular weight of 500.75 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane.

Molecular Properties

• Compound Name: N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
• PubChem CID: 160930853
• Molecular Formula: C23H36N2O4S3
• Molecular Weight: 500.75 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
• SMILES: COCc1cc(C(C)C)c(CC(=O)N=S(N)(=O)c2cc(C(C)(C)O)cs2)c(C(C)C)c1.S
• InChI: InChI=1S/C23H34N2O4S2.H2S/c1-14(2)18-8-16(12-29-7)9-19(15(3)4)20(18)11-21(26)25-31(24,28)22-10-17(13-30-22)23(5,6)27;/h8-10,13-15,27H,11-12H2,1-7H3,(H2,24,25,26,28);1H2
• InChIKey: STGAWVYYMLSHTM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 101.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.75
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane?

The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane (CID 160930853) is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane.

What is the SMILES notation for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane?

The canonical SMILES for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane is COCc1cc(C(C)C)c(CC(=O)N=S(N)(=O)c2cc(C(C)(C)O)cs2)c(C(C)C)c1.S.

What is the InChIKey of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane?

The InChIKey is STGAWVYYMLSHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S2.H2S/c1-14(2)18-8-16(12-29-7)9-19(15(3)4)20(18)11-21(26)25-31(24,28)22-10-17(13-30-22)23(5,6)27;/h8-10,13-15,27H,11-12H2,1-7H3,(H2,24,25,26,28);1H2.

What are the key properties of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane?

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane has a molecular weight of 500.75 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane is sourced from PubChem (CID 160930853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).