(Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one

C30H25NO4S — CID 71091179

About (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one

(Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one (PubChem CID 71091179) has the molecular formula C30H25NO4S and a molecular weight of 495.60 g/mol. Its IUPAC name is (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one.

Molecular Properties

• Compound Name: (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one
• PubChem CID: 71091179
• Molecular Formula: C30H25NO4S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.15
• IUPAC Name: (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one
• SMILES: O=C(/C=C\[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2cc3ccccc3s2)cc2c1OCCO2
• InChI: InChI=1S/C30H25NO4S/c32-18-19(13-22-17-31-25-7-3-2-6-23(22)25)9-10-26(33)24-14-21(15-27-30(24)35-12-11-34-27)29-16-20-5-1-4-8-28(20)36-29/h1-10,14-17,19,31-32H,11-13,18H2/b10-9-/t19-/m1/s1
• InChIKey: AUMVZUSHVCMLJL-ZBTAVZRMSA-N
• XLogP: 6.41
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one?

The IUPAC name of (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one (CID 71091179) is (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one.

What is the SMILES notation for (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one?

The canonical SMILES for (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one is O=C(/C=C\[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2cc3ccccc3s2)cc2c1OCCO2.

What is the InChIKey of (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one?

The InChIKey is AUMVZUSHVCMLJL-ZBTAVZRMSA-N. The full InChI is InChI=1S/C30H25NO4S/c32-18-19(13-22-17-31-25-7-3-2-6-23(22)25)9-10-26(33)24-14-21(15-27-30(24)35-12-11-34-27)29-16-20-5-1-4-8-28(20)36-29/h1-10,14-17,19,31-32H,11-13,18H2/b10-9-/t19-/m1/s1.

What are the key properties of (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one?

(Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one has a molecular weight of 495.60 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4S)-1-[7-(1-benzothiophen-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(hydroxymethyl)-5-(1H-indol-3-yl)pent-2-en-1-one is sourced from PubChem (CID 71091179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).