(1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide

C20H23NO4S — CID 125166903

About (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide

(1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 125166903) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide
• PubChem CID: 125166903
• Molecular Formula: C20H23NO4S
• Molecular Weight: 373.47 g/mol
• Exact Mass: 373.13
• IUPAC Name: (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide
• SMILES: COc1cc2c(cc1CNC(=O)[C@]1(c3cccs3)CC1(C)C)OCCO2
• InChI: InChI=1S/C20H23NO4S/c1-19(2)12-20(19,17-5-4-8-26-17)18(22)21-11-13-9-15-16(10-14(13)23-3)25-7-6-24-15/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,21,22)/t20-/m1/s1
• InChIKey: NZAPAOIVCPECLT-HXUWFJFHSA-N
• XLogP: 3.51
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.47
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide (CID 125166903) is (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide is COc1cc2c(cc1CNC(=O)[C@]1(c3cccs3)CC1(C)C)OCCO2.

What is the InChIKey of (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide?

The InChIKey is NZAPAOIVCPECLT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-19(2)12-20(19,17-5-4-8-26-17)18(22)21-11-13-9-15-16(10-14(13)23-3)25-7-6-24-15/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,21,22)/t20-/m1/s1.

What are the key properties of (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide?

(1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 125166903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).