CID 134852281

C33H24ClN3O3S2 — CID 134852281

IUPAC—
SMILESO=C1S[C@@]2(C(=O)N1Cc1ccccc1)C(=S)N[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C33H24ClN3O3S2/c34-24-17-15-23(16-18-24)27-32(25-13-7-8-14-26(25)36(29(32)38)19-21-9-3-1-4-10-21)35-28(41)33(27)30(39)37(31(40)42-33)20-22-11-5-2-6-12-22/h1-18,27H,19-20H2,(H,35,41)/t27-,32+,33-/m1/s1
InChIKeyAQUFINKAFDCBEO-UKOABYEESA-N
MW610.16 g/mol
LogP6.43
Rot. Bonds5

About CID 134852281

CID 134852281 (PubChem CID 134852281) has the molecular formula C33H24ClN3O3S2 and a molecular weight of 610.16 g/mol.

Molecular Properties

Compound NameCID 134852281
PubChem CID134852281
Molecular FormulaC33H24ClN3O3S2
Molecular Weight610.16 g/mol
Exact Mass609.09
IUPAC Name—
SMILESO=C1S[C@@]2(C(=O)N1Cc1ccccc1)C(=S)N[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C33H24ClN3O3S2/c34-24-17-15-23(16-18-24)27-32(25-13-7-8-14-26(25)36(29(32)38)19-21-9-3-1-4-10-21)35-28(41)33(27)30(39)37(31(40)42-33)20-22-11-5-2-6-12-22/h1-18,27H,19-20H2,(H,35,41)/t27-,32+,33-/m1/s1
InChIKeyAQUFINKAFDCBEO-UKOABYEESA-N
XLogP6.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 134852281?
The IUPAC name of CID 134852281 (CID 134852281) is not available.
What is the SMILES notation for CID 134852281?
The canonical SMILES for CID 134852281 is O=C1S[C@@]2(C(=O)N1Cc1ccccc1)C(=S)N[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of CID 134852281?
The InChIKey is AQUFINKAFDCBEO-UKOABYEESA-N. The full InChI is InChI=1S/C33H24ClN3O3S2/c34-24-17-15-23(16-18-24)27-32(25-13-7-8-14-26(25)36(29(32)38)19-21-9-3-1-4-10-21)35-28(41)33(27)30(39)37(31(40)42-33)20-22-11-5-2-6-12-22/h1-18,27H,19-20H2,(H,35,41)/t27-,32+,33-/m1/s1.
What are the key properties of CID 134852281?
CID 134852281 has a molecular weight of 610.16 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134852281 is sourced from PubChem (CID 134852281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).