CID 134852287

C31H23N3O4S2 — CID 134852287

IUPAC—
SMILESO=C1S[C@@]2(C(=O)N1Cc1ccccc1)C(=S)N[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]2c1ccco1
InChIInChI=1S/C31H23N3O4S2/c35-27-30(22-14-7-8-15-23(22)33(27)18-20-10-3-1-4-11-20)25(24-16-9-17-38-24)31(26(39)32-30)28(36)34(29(37)40-31)19-21-12-5-2-6-13-21/h1-17,25H,18-19H2,(H,32,39)/t25-,30+,31-/m1/s1
InChIKeyMNJFBROIHHCFME-SDDUWZMOSA-N
MW565.68 g/mol
LogP5.37
Rot. Bonds5

About CID 134852287

CID 134852287 (PubChem CID 134852287) has the molecular formula C31H23N3O4S2 and a molecular weight of 565.68 g/mol.

Molecular Properties

Compound NameCID 134852287
PubChem CID134852287
Molecular FormulaC31H23N3O4S2
Molecular Weight565.68 g/mol
Exact Mass565.11
IUPAC Name—
SMILESO=C1S[C@@]2(C(=O)N1Cc1ccccc1)C(=S)N[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]2c1ccco1
InChIInChI=1S/C31H23N3O4S2/c35-27-30(22-14-7-8-15-23(22)33(27)18-20-10-3-1-4-11-20)25(24-16-9-17-38-24)31(26(39)32-30)28(36)34(29(37)40-31)19-21-12-5-2-6-13-21/h1-17,25H,18-19H2,(H,32,39)/t25-,30+,31-/m1/s1
InChIKeyMNJFBROIHHCFME-SDDUWZMOSA-N
XLogP5.37
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134852287?
The IUPAC name of CID 134852287 (CID 134852287) is not available.
What is the SMILES notation for CID 134852287?
The canonical SMILES for CID 134852287 is O=C1S[C@@]2(C(=O)N1Cc1ccccc1)C(=S)N[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]2c1ccco1.
What is the InChIKey of CID 134852287?
The InChIKey is MNJFBROIHHCFME-SDDUWZMOSA-N. The full InChI is InChI=1S/C31H23N3O4S2/c35-27-30(22-14-7-8-15-23(22)33(27)18-20-10-3-1-4-11-20)25(24-16-9-17-38-24)31(26(39)32-30)28(36)34(29(37)40-31)19-21-12-5-2-6-13-21/h1-17,25H,18-19H2,(H,32,39)/t25-,30+,31-/m1/s1.
What are the key properties of CID 134852287?
CID 134852287 has a molecular weight of 565.68 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134852287 is sourced from PubChem (CID 134852287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).