CID 46228362

C39H33N3O2S3 — CID 46228362

IUPAC—
SMILESCN1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C39H33N3O2S3/c1-41-21-26(20-25-10-2-3-11-27(25)33-16-8-18-46-33)36(43)38(23-41)35(29-13-5-4-12-28(29)34-17-9-19-47-34)32-22-45-24-42(32)39(38)30-14-6-7-15-31(30)40-37(39)44/h2-20,32,35H,21-24H2,1H3,(H,40,44)/b26-20+/t32-,35+,38-,39-/m0/s1
InChIKeyNHCASJWGIQKQAP-GXJZMQBDSA-N
MW671.91 g/mol
LogP8.05
Rot. Bonds4

About CID 46228362

CID 46228362 (PubChem CID 46228362) has the molecular formula C39H33N3O2S3 and a molecular weight of 671.91 g/mol.

Molecular Properties

Compound NameCID 46228362
PubChem CID46228362
Molecular FormulaC39H33N3O2S3
Molecular Weight671.91 g/mol
Exact Mass671.17
IUPAC Name—
SMILESCN1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C39H33N3O2S3/c1-41-21-26(20-25-10-2-3-11-27(25)33-16-8-18-46-33)36(43)38(23-41)35(29-13-5-4-12-28(29)34-17-9-19-47-34)32-22-45-24-42(32)39(38)30-14-6-7-15-31(30)40-37(39)44/h2-20,32,35H,21-24H2,1H3,(H,40,44)/b26-20+/t32-,35+,38-,39-/m0/s1
InChIKeyNHCASJWGIQKQAP-GXJZMQBDSA-N
XLogP8.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 46228362?
The IUPAC name of CID 46228362 (CID 46228362) is not available.
What is the SMILES notation for CID 46228362?
The canonical SMILES for CID 46228362 is CN1C/C(=C\c2ccccc2-c2cccs2)C(=O)[C@]2(C1)[C@H](c1ccccc1-c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 46228362?
The InChIKey is NHCASJWGIQKQAP-GXJZMQBDSA-N. The full InChI is InChI=1S/C39H33N3O2S3/c1-41-21-26(20-25-10-2-3-11-27(25)33-16-8-18-46-33)36(43)38(23-41)35(29-13-5-4-12-28(29)34-17-9-19-47-34)32-22-45-24-42(32)39(38)30-14-6-7-15-31(30)40-37(39)44/h2-20,32,35H,21-24H2,1H3,(H,40,44)/b26-20+/t32-,35+,38-,39-/m0/s1.
What are the key properties of CID 46228362?
CID 46228362 has a molecular weight of 671.91 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46228362 is sourced from PubChem (CID 46228362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).