[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C21H17N5O5S2 — CID 46428124

About [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 46428124) has the molecular formula C21H17N5O5S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
• PubChem CID: 46428124
• Molecular Formula: C21H17N5O5S2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.07
• IUPAC Name: [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
• SMILES: O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1sccc1-n1cnnn1
• InChI: InChI=1S/C21H17N5O5S2/c27-19(12-31-21(28)20-16(5-9-33-20)26-13-22-23-24-26)25(11-15-2-1-8-32-15)14-3-4-17-18(10-14)30-7-6-29-17/h1-5,8-10,13H,6-7,11-12H2
• InChIKey: BCTBXPVNSAEIND-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 108.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 46428124) is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1sccc1-n1cnnn1.

What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The InChIKey is BCTBXPVNSAEIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5S2/c27-19(12-31-21(28)20-16(5-9-33-20)26-13-22-23-24-26)25(11-15-2-1-8-32-15)14-3-4-17-18(10-14)30-7-6-29-17/h1-5,8-10,13H,6-7,11-12H2.

What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46428124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).