CID 46228357

C31H27Cl2N3O2S — CID 46228357

IUPAC—
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C31H27Cl2N3O2S/c1-35-15-21(14-19-6-10-22(32)11-7-19)28(37)30(17-35)27(20-8-12-23(33)13-9-20)26-16-39-18-36(26)31(30)24-4-2-3-5-25(24)34-29(31)38/h2-14,26-27H,15-18H2,1H3,(H,34,38)/b21-14+/t26-,27+,30-,31-/m0/s1
InChIKeyLSNXVDANKZNQHX-KQFQCMSKSA-N
MW576.55 g/mol
LogP5.90
Rot. Bonds2

About CID 46228357

CID 46228357 (PubChem CID 46228357) has the molecular formula C31H27Cl2N3O2S and a molecular weight of 576.55 g/mol.

Molecular Properties

Compound NameCID 46228357
PubChem CID46228357
Molecular FormulaC31H27Cl2N3O2S
Molecular Weight576.55 g/mol
Exact Mass575.12
IUPAC Name—
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C31H27Cl2N3O2S/c1-35-15-21(14-19-6-10-22(32)11-7-19)28(37)30(17-35)27(20-8-12-23(33)13-9-20)26-16-39-18-36(26)31(30)24-4-2-3-5-25(24)34-29(31)38/h2-14,26-27H,15-18H2,1H3,(H,34,38)/b21-14+/t26-,27+,30-,31-/m0/s1
InChIKeyLSNXVDANKZNQHX-KQFQCMSKSA-N
XLogP5.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
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 46228357?
The IUPAC name of CID 46228357 (CID 46228357) is not available.
What is the SMILES notation for CID 46228357?
The canonical SMILES for CID 46228357 is CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@H](c1ccc(Cl)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 46228357?
The InChIKey is LSNXVDANKZNQHX-KQFQCMSKSA-N. The full InChI is InChI=1S/C31H27Cl2N3O2S/c1-35-15-21(14-19-6-10-22(32)11-7-19)28(37)30(17-35)27(20-8-12-23(33)13-9-20)26-16-39-18-36(26)31(30)24-4-2-3-5-25(24)34-29(31)38/h2-14,26-27H,15-18H2,1H3,(H,34,38)/b21-14+/t26-,27+,30-,31-/m0/s1.
What are the key properties of CID 46228357?
CID 46228357 has a molecular weight of 576.55 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46228357 is sourced from PubChem (CID 46228357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).