(E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide

C21H19N3O8S2 — CID 157479070

About (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide

(E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide (PubChem CID 157479070) has the molecular formula C21H19N3O8S2 and a molecular weight of 505.53 g/mol. Its IUPAC name is (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide
• PubChem CID: 157479070
• Molecular Formula: C21H19N3O8S2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.06
• IUPAC Name: (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide
• SMILES: COc1c(/C=C/C(=O)NCC2=CC=CC2)c(NS(=O)(=O)c2ccno2)cc2c1C(=O)CS2(=O)=O
• InChI: InChI=1S/C21H19N3O8S2/c1-31-21-14(6-7-18(26)22-11-13-4-2-3-5-13)15(24-34(29,30)19-8-9-23-32-19)10-17-20(21)16(25)12-33(17,27)28/h2-4,6-10,24H,5,11-12H2,1H3,(H,22,26)/b7-6+
• InChIKey: YIUQHUNXXFOBSH-VOTSOKGWSA-N
• XLogP: 1.47
• TPSA: 161.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide?

The IUPAC name of (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide (CID 157479070) is (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide is COc1c(/C=C/C(=O)NCC2=CC=CC2)c(NS(=O)(=O)c2ccno2)cc2c1C(=O)CS2(=O)=O.

What is the InChIKey of (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide?

The InChIKey is YIUQHUNXXFOBSH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H19N3O8S2/c1-31-21-14(6-7-18(26)22-11-13-4-2-3-5-13)15(24-34(29,30)19-8-9-23-32-19)10-17-20(21)16(25)12-33(17,27)28/h2-4,6-10,24H,5,11-12H2,1H3,(H,22,26)/b7-6+.

What are the key properties of (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide?

(E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide has a molecular weight of 505.53 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[4-methoxy-6-(1,2-oxazol-5-ylsulfonylamino)-1,1,3-trioxo-1-benzothiophen-5-yl]prop-2-enamide is sourced from PubChem (CID 157479070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).