N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C38H42N6O10S2 — CID 158368856

About N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 158368856) has the molecular formula C38H42N6O10S2 and a molecular weight of 806.92 g/mol. Its IUPAC name is N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
• PubChem CID: 158368856
• Molecular Formula: C38H42N6O10S2
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.24
• IUPAC Name: N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
• SMILES: O=C(NCC[C@@H]1CCCCO1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.O=C(NCC[C@H]1CCCCO1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
• InChI: InChI=1S/2C19H21N3O5S/c2*23-18(20-9-8-14-4-1-2-11-27-14)13-6-7-17-15(12-13)21-19(24)16-5-3-10-22(16)28(17,25)26/h2*3,5-7,10,12,14H,1-2,4,8-9,11H2,(H,20,23)(H,21,24)/t2*14-/m10/s1
• InChIKey: GUJACSKBTWJXBF-IKFJUQJOSA-N
• XLogP: 3.96
• TPSA: 213.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

The IUPAC name of N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 158368856) is N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

What is the SMILES notation for N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

The canonical SMILES for N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is O=C(NCC[C@@H]1CCCCO1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.O=C(NCC[C@H]1CCCCO1)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.

What is the InChIKey of N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

The InChIKey is GUJACSKBTWJXBF-IKFJUQJOSA-N. The full InChI is InChI=1S/2C19H21N3O5S/c2*23-18(20-9-8-14-4-1-2-11-27-14)13-6-7-17-15(12-13)21-19(24)16-5-3-10-22(16)28(17,25)26/h2*3,5-7,10,12,14H,1-2,4,8-9,11H2,(H,20,23)(H,21,24)/t2*14-/m10/s1.

What are the key properties of N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?

N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 806.92 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide;N-[2-[(2R)-oxan-2-yl]ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 158368856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).