CID 71740930

C43H34N2O2S — CID 71740930

IUPAC—
SMILESCN1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C43H34N2O2S/c1-44-23-31(22-30-16-6-12-27-10-2-4-17-32(27)30)40(46)42(25-44)39(34-19-7-13-28-11-3-5-18-33(28)34)37-24-48-26-45(37)43(42)36-21-9-15-29-14-8-20-35(38(29)36)41(43)47/h2-22,37,39H,23-26H2,1H3/b31-22+/t37-,39-,42?,43-/m0/s1
InChIKeyNYHXERAQTBJURR-SDDNBIPNSA-N
MW642.82 g/mol
LogP8.29
Rot. Bonds2

About CID 71740930

CID 71740930 (PubChem CID 71740930) has the molecular formula C43H34N2O2S and a molecular weight of 642.82 g/mol.

Molecular Properties

Compound NameCID 71740930
PubChem CID71740930
Molecular FormulaC43H34N2O2S
Molecular Weight642.82 g/mol
Exact Mass642.23
IUPAC Name—
SMILESCN1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C43H34N2O2S/c1-44-23-31(22-30-16-6-12-27-10-2-4-17-32(27)30)40(46)42(25-44)39(34-19-7-13-28-11-3-5-18-33(28)34)37-24-48-26-45(37)43(42)36-21-9-15-29-14-8-20-35(38(29)36)41(43)47/h2-22,37,39H,23-26H2,1H3/b31-22+/t37-,39-,42?,43-/m0/s1
InChIKeyNYHXERAQTBJURR-SDDNBIPNSA-N
XLogP8.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71740930?
The IUPAC name of CID 71740930 (CID 71740930) is not available.
What is the SMILES notation for CID 71740930?
The canonical SMILES for CID 71740930 is CN1C/C(=C\c2cccc3ccccc23)C(=O)C2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 71740930?
The InChIKey is NYHXERAQTBJURR-SDDNBIPNSA-N. The full InChI is InChI=1S/C43H34N2O2S/c1-44-23-31(22-30-16-6-12-27-10-2-4-17-32(27)30)40(46)42(25-44)39(34-19-7-13-28-11-3-5-18-33(28)34)37-24-48-26-45(37)43(42)36-21-9-15-29-14-8-20-35(38(29)36)41(43)47/h2-22,37,39H,23-26H2,1H3/b31-22+/t37-,39-,42?,43-/m0/s1.
What are the key properties of CID 71740930?
CID 71740930 has a molecular weight of 642.82 g/mol, XLogP of 8.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71740930 is sourced from PubChem (CID 71740930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).