(4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C14H24N4O2S2 — CID 155137506

About (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155137506) has the molecular formula C14H24N4O2S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 155137506
• Molecular Formula: C14H24N4O2S2
• Molecular Weight: 344.51 g/mol
• Exact Mass: 344.13
• IUPAC Name: (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CNCC(=S)N[C@H]1CCSC2CC(C)(C)[C@@H](C(N)=O)N2C1=O
• InChI: InChI=1S/C14H24N4O2S2/c1-14(2)6-10-18(11(14)12(15)19)13(20)8(4-5-22-10)17-9(21)7-16-3/h8,10-11,16H,4-7H2,1-3H3,(H2,15,19)(H,17,21)/t8-,10?,11+/m0/s1
• InChIKey: XAEGVRTZFPMRIO-UMYMBVSISA-N
• XLogP: 0.07
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.51
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155137506) is (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

What is the SMILES notation for (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CNCC(=S)N[C@H]1CCSC2CC(C)(C)[C@@H](C(N)=O)N2C1=O.

What is the InChIKey of (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is XAEGVRTZFPMRIO-UMYMBVSISA-N. The full InChI is InChI=1S/C14H24N4O2S2/c1-14(2)6-10-18(11(14)12(15)19)13(20)8(4-5-22-10)17-9(21)7-16-3/h8,10-11,16H,4-7H2,1-3H3,(H2,15,19)(H,17,21)/t8-,10?,11+/m0/s1.

What are the key properties of (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 344.51 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-8,8-dimethyl-4-[[2-(methylamino)ethanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155137506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).