CID 73357332

C37H34N2O2S — CID 73357332

IUPAC—
SMILESCc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C37H34N2O2S/c1-23-10-14-25(15-11-23)18-28-19-38(3)21-36(34(28)40)33(27-16-12-24(2)13-17-27)31-20-42-22-39(31)37(36)30-9-5-7-26-6-4-8-29(32(26)30)35(37)41/h4-18,31,33H,19-22H2,1-3H3/b28-18+/t31-,33-,36-,37-/m0/s1
InChIKeyRVVSWWHORXKGJZ-QATLYCBZSA-N
MW570.76 g/mol
LogP6.61
Rot. Bonds2

About CID 73357332

CID 73357332 (PubChem CID 73357332) has the molecular formula C37H34N2O2S and a molecular weight of 570.76 g/mol.

Molecular Properties

Compound NameCID 73357332
PubChem CID73357332
Molecular FormulaC37H34N2O2S
Molecular Weight570.76 g/mol
Exact Mass570.23
IUPAC Name—
SMILESCc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C37H34N2O2S/c1-23-10-14-25(15-11-23)18-28-19-38(3)21-36(34(28)40)33(27-16-12-24(2)13-17-27)31-20-42-22-39(31)37(36)30-9-5-7-26-6-4-8-29(32(26)30)35(37)41/h4-18,31,33H,19-22H2,1-3H3/b28-18+/t31-,33-,36-,37-/m0/s1
InChIKeyRVVSWWHORXKGJZ-QATLYCBZSA-N
XLogP6.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 56.61
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 73357332?
The IUPAC name of CID 73357332 (CID 73357332) is not available.
What is the SMILES notation for CID 73357332?
The canonical SMILES for CID 73357332 is Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of CID 73357332?
The InChIKey is RVVSWWHORXKGJZ-QATLYCBZSA-N. The full InChI is InChI=1S/C37H34N2O2S/c1-23-10-14-25(15-11-23)18-28-19-38(3)21-36(34(28)40)33(27-16-12-24(2)13-17-27)31-20-42-22-39(31)37(36)30-9-5-7-26-6-4-8-29(32(26)30)35(37)41/h4-18,31,33H,19-22H2,1-3H3/b28-18+/t31-,33-,36-,37-/m0/s1.
What are the key properties of CID 73357332?
CID 73357332 has a molecular weight of 570.76 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73357332 is sourced from PubChem (CID 73357332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).