tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

C25H28N4O5S2 — CID 46507049

About tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (PubChem CID 46507049) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
• PubChem CID: 46507049
• Molecular Formula: C25H28N4O5S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.15
• IUPAC Name: tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1cccs1)=N2
• InChI: InChI=1S/C25H28N4O5S2/c1-24(2,3)34-23(31)29-10-8-25(9-11-29)27-21(19-5-4-12-35-19)22(28-25)36-14-20(30)26-16-6-7-17-18(13-16)33-15-32-17/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,26,30)
• InChIKey: DNMGIAHKTFONER-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (CID 46507049) is tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1cccs1)=N2.

What is the InChIKey of tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

The InChIKey is DNMGIAHKTFONER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-24(2,3)34-23(31)29-10-8-25(9-11-29)27-21(19-5-4-12-35-19)22(28-25)36-14-20(30)26-16-6-7-17-18(13-16)33-15-32-17/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,26,30).

What are the key properties of tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-2-thiophen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is sourced from PubChem (CID 46507049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).