ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C22H35BrN4O3S2 — CID 144634193

About ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 144634193) has the molecular formula C22H35BrN4O3S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 144634193
• Molecular Formula: C22H35BrN4O3S2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 546.13
• IUPAC Name: ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC.CCC(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2SN1.CS
• InChI: InChI=1S/C19H25BrN4O3S.C2H6.CH4S/c1-4-11(2)16(22-19(26)27-3)18(25)24-9-5-6-14(24)17-21-13-8-7-12(20)10-15(13)28-23-17;2*1-2/h7-8,10-11,14,16H,4-6,9H2,1-3H3,(H,21,23)(H,22,26);1-2H3;2H,1H3/t11?,14-,16-;;/m0../s1
• InChIKey: DDUFDNAEWIWJDW-OFTBBDNOSA-N
• XLogP: 5.42
• TPSA: 83.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 144634193) is ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC.CCC(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2SN1.CS.

What is the InChIKey of ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is DDUFDNAEWIWJDW-OFTBBDNOSA-N. The full InChI is InChI=1S/C19H25BrN4O3S.C2H6.CH4S/c1-4-11(2)16(22-19(26)27-3)18(25)24-9-5-6-14(24)17-21-13-8-7-12(20)10-15(13)28-23-17;2*1-2/h7-8,10-11,14,16H,4-6,9H2,1-3H3,(H,21,23)(H,22,26);1-2H3;2H,1H3/t11?,14-,16-;;/m0../s1.

What are the key properties of ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 547.59 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanethiol;methyl N-[(2S)-1-[(2S)-2-(7-bromo-2H-1,2,4-benzothiadiazin-3-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 144634193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).