CID 101441574

C31H27N3O2S2 — CID 101441574

IUPAC—
SMILESCN1C/C(=C\c2cccs2)C(=O)[C@@]2(C1)[C@H](c1cccs1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C31H27N3O2S2/c1-34-18-21(17-22-11-7-15-37-22)28(35)30(19-34)26(25-14-8-16-38-25)27(20-9-3-2-4-10-20)33-31(30)23-12-5-6-13-24(23)32-29(31)36/h2-17,26-27,33H,18-19H2,1H3,(H,32,36)/b21-17+/t26-,27-,30-,31-/m1/s1
InChIKeyNTDRWENDKFXZBA-UBZJBROLSA-N
MW537.71 g/mol
LogP5.67
Rot. Bonds3

About CID 101441574

CID 101441574 (PubChem CID 101441574) has the molecular formula C31H27N3O2S2 and a molecular weight of 537.71 g/mol.

Molecular Properties

Compound NameCID 101441574
PubChem CID101441574
Molecular FormulaC31H27N3O2S2
Molecular Weight537.71 g/mol
Exact Mass537.15
IUPAC Name—
SMILESCN1C/C(=C\c2cccs2)C(=O)[C@@]2(C1)[C@H](c1cccs1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C31H27N3O2S2/c1-34-18-21(17-22-11-7-15-37-22)28(35)30(19-34)26(25-14-8-16-38-25)27(20-9-3-2-4-10-20)33-31(30)23-12-5-6-13-24(23)32-29(31)36/h2-17,26-27,33H,18-19H2,1H3,(H,32,36)/b21-17+/t26-,27-,30-,31-/m1/s1
InChIKeyNTDRWENDKFXZBA-UBZJBROLSA-N
XLogP5.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 101441574?
The IUPAC name of CID 101441574 (CID 101441574) is not available.
What is the SMILES notation for CID 101441574?
The canonical SMILES for CID 101441574 is CN1C/C(=C\c2cccs2)C(=O)[C@@]2(C1)[C@H](c1cccs1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 101441574?
The InChIKey is NTDRWENDKFXZBA-UBZJBROLSA-N. The full InChI is InChI=1S/C31H27N3O2S2/c1-34-18-21(17-22-11-7-15-37-22)28(35)30(19-34)26(25-14-8-16-38-25)27(20-9-3-2-4-10-20)33-31(30)23-12-5-6-13-24(23)32-29(31)36/h2-17,26-27,33H,18-19H2,1H3,(H,32,36)/b21-17+/t26-,27-,30-,31-/m1/s1.
What are the key properties of CID 101441574?
CID 101441574 has a molecular weight of 537.71 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101441574 is sourced from PubChem (CID 101441574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).