(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione

C16H19NO4S — CID 70542870

IUPAC(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione
SMILESCOc1ccc([C@@H]2CC[C@H]3C(=O)SCCC(=O)N32)cc1OC
InChIInChI=1S/C16H19NO4S/c1-20-13-6-3-10(9-14(13)21-2)11-4-5-12-16(19)22-8-7-15(18)17(11)12/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyPRGBJRYBADGGPY-RYUDHWBXSA-N
MW321.40 g/mol
LogP2.40
Rot. Bonds3

About (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione

(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione (PubChem CID 70542870) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione.

Molecular Properties

Compound Name(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione
PubChem CID70542870
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione
SMILESCOc1ccc([C@@H]2CC[C@H]3C(=O)SCCC(=O)N32)cc1OC
InChIInChI=1S/C16H19NO4S/c1-20-13-6-3-10(9-14(13)21-2)11-4-5-12-16(19)22-8-7-15(18)17(11)12/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyPRGBJRYBADGGPY-RYUDHWBXSA-N
XLogP2.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione?
The IUPAC name of (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione (CID 70542870) is (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione.
What is the SMILES notation for (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione?
The canonical SMILES for (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione is COc1ccc([C@@H]2CC[C@H]3C(=O)SCCC(=O)N32)cc1OC.
What is the InChIKey of (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione?
The InChIKey is PRGBJRYBADGGPY-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-20-13-6-3-10(9-14(13)21-2)11-4-5-12-16(19)22-8-7-15(18)17(11)12/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione?
(7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione has a molecular weight of 321.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-7-(3,4-dimethoxyphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-c][1,4]thiazepine-1,5-dione is sourced from PubChem (CID 70542870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).