(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19NO3S2 — CID 41118382

About (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41118382) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 41118382
• Molecular Formula: C20H19NO3S2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.08
• IUPAC Name: (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C([C@@H]1COc2ccccc2O1)N(CCc1cccs1)Cc1cccs1
• InChI: InChI=1S/C20H19NO3S2/c22-20(19-14-23-17-7-1-2-8-18(17)24-19)21(13-16-6-4-12-26-16)10-9-15-5-3-11-25-15/h1-8,11-12,19H,9-10,13-14H2/t19-/m0/s1
• InChIKey: ZINZFMDYQNCBHO-IBGZPJMESA-N
• XLogP: 4.22
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41118382) is (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@@H]1COc2ccccc2O1)N(CCc1cccs1)Cc1cccs1.

What is the InChIKey of (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is ZINZFMDYQNCBHO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19NO3S2/c22-20(19-14-23-17-7-1-2-8-18(17)24-19)21(13-16-6-4-12-26-16)10-9-15-5-3-11-25-15/h1-8,11-12,19H,9-10,13-14H2/t19-/m0/s1.

What are the key properties of (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41118382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).