1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid

C31H29NO6S — CID 57205240

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid (PubChem CID 57205240) has the molecular formula C31H29NO6S and a molecular weight of 543.64 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
• PubChem CID: 57205240
• Molecular Formula: C31H29NO6S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid
• SMILES: C=C(C(=O)C1CC2(C(=O)O)C3CCC(c4ccc5c(c4)OCCO5)(c4c[nH]cc43)C2S1)c1ccccc1OC
• InChI: InChI=1S/C31H29NO6S/c1-17(19-5-3-4-6-23(19)36-2)27(33)26-14-31(29(34)35)21-9-10-30(28(31)39-26,22-16-32-15-20(21)22)18-7-8-24-25(13-18)38-12-11-37-24/h3-8,13,15-16,21,26,28,32H,1,9-12,14H2,2H3,(H,34,35)
• InChIKey: OUTJANDOBVOJSY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid (CID 57205240) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid is C=C(C(=O)C1CC2(C(=O)O)C3CCC(c4ccc5c(c4)OCCO5)(c4c[nH]cc43)C2S1)c1ccccc1OC.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

The InChIKey is OUTJANDOBVOJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO6S/c1-17(19-5-3-4-6-23(19)36-2)27(33)26-14-31(29(34)35)21-9-10-30(28(31)39-26,22-16-32-15-20(21)22)18-7-8-24-25(13-18)38-12-11-37-24/h3-8,13,15-16,21,26,28,32H,1,9-12,14H2,2H3,(H,34,35).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid has a molecular weight of 543.64 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(2-methoxyphenyl)prop-2-enoyl]-3-thia-10-azatetracyclo[5.5.2.02,6.08,12]tetradeca-8,11-diene-6-carboxylic acid is sourced from PubChem (CID 57205240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).