[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C17H14ClNO6S — CID 7238287

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238287) has the molecular formula C17H14ClNO6S and a molecular weight of 395.82 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• PubChem CID: 7238287
• Molecular Formula: C17H14ClNO6S
• Molecular Weight: 395.82 g/mol
• Exact Mass: 395.02
• IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• SMILES: O=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14ClNO6S/c18-15-5-4-14(26-15)11(20)2-6-17(22)23-8-16(21)19-10-1-3-12-13(7-10)25-9-24-12/h1,3-5,7H,2,6,8-9H2,(H,19,21)
• InChIKey: MIZQYMXPTYTJPC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.82
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238287) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)s1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The InChIKey is MIZQYMXPTYTJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6S/c18-15-5-4-14(26-15)11(20)2-6-17(22)23-8-16(21)19-10-1-3-12-13(7-10)25-9-24-12/h1,3-5,7H,2,6,8-9H2,(H,19,21).

What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 395.82 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).