2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline

C21H27NO5S — CID 15292956

IUPAC2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)S2)cc(N)c1OC
InChIInChI=1S/C21H27NO5S/c1-23-15-9-12(8-14(22)20(15)26-4)18-6-7-19(28-18)13-10-16(24-2)21(27-5)17(11-13)25-3/h8-11,18-19H,6-7,22H2,1-5H3/t18-,19-/m0/s1
InChIKeyPOSPQAJGZMVRQZ-OALUTQOASA-N
MW405.52 g/mol
LogP4.62
Rot. Bonds7

About 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline

2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline (PubChem CID 15292956) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline.

Molecular Properties

Compound Name2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline
PubChem CID15292956
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline
SMILESCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)S2)cc(N)c1OC
InChIInChI=1S/C21H27NO5S/c1-23-15-9-12(8-14(22)20(15)26-4)18-6-7-19(28-18)13-10-16(24-2)21(27-5)17(11-13)25-3/h8-11,18-19H,6-7,22H2,1-5H3/t18-,19-/m0/s1
InChIKeyPOSPQAJGZMVRQZ-OALUTQOASA-N
XLogP4.62
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline?
The IUPAC name of 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline (CID 15292956) is 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline.
What is the SMILES notation for 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline?
The canonical SMILES for 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline is COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)S2)cc(N)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline?
The InChIKey is POSPQAJGZMVRQZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H27NO5S/c1-23-15-9-12(8-14(22)20(15)26-4)18-6-7-19(28-18)13-10-16(24-2)21(27-5)17(11-13)25-3/h8-11,18-19H,6-7,22H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline?
2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline has a molecular weight of 405.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline is sourced from PubChem (CID 15292956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).