CID 73351272

C35H28Cl2N2O2S — CID 73351272

IUPAC—
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H28Cl2N2O2S/c1-38-17-24(16-21-8-12-25(36)13-9-21)32(40)34(19-38)31(23-10-14-26(37)15-11-23)29-18-42-20-39(29)35(34)28-7-3-5-22-4-2-6-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-16+/t29-,31-,34-,35-/m0/s1
InChIKeyZFDPHFXOZMNNBU-IWVNHVMQSA-N
MW611.59 g/mol
LogP7.30
Rot. Bonds2

About CID 73351272

CID 73351272 (PubChem CID 73351272) has the molecular formula C35H28Cl2N2O2S and a molecular weight of 611.59 g/mol.

Molecular Properties

Compound NameCID 73351272
PubChem CID73351272
Molecular FormulaC35H28Cl2N2O2S
Molecular Weight611.59 g/mol
Exact Mass610.12
IUPAC Name—
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H28Cl2N2O2S/c1-38-17-24(16-21-8-12-25(36)13-9-21)32(40)34(19-38)31(23-10-14-26(37)15-11-23)29-18-42-20-39(29)35(34)28-7-3-5-22-4-2-6-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-16+/t29-,31-,34-,35-/m0/s1
InChIKeyZFDPHFXOZMNNBU-IWVNHVMQSA-N
XLogP7.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 57.30
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 73351272?
The IUPAC name of CID 73351272 (CID 73351272) is not available.
What is the SMILES notation for CID 73351272?
The canonical SMILES for CID 73351272 is CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73351272?
The InChIKey is ZFDPHFXOZMNNBU-IWVNHVMQSA-N. The full InChI is InChI=1S/C35H28Cl2N2O2S/c1-38-17-24(16-21-8-12-25(36)13-9-21)32(40)34(19-38)31(23-10-14-26(37)15-11-23)29-18-42-20-39(29)35(34)28-7-3-5-22-4-2-6-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-16+/t29-,31-,34-,35-/m0/s1.
What are the key properties of CID 73351272?
CID 73351272 has a molecular weight of 611.59 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73351272 is sourced from PubChem (CID 73351272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).