CID 46228349

C31H29N3O2S — CID 46228349

IUPAC—
SMILESCN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C31H29N3O2S/c1-33-17-23(16-21-10-4-2-5-11-21)28(35)30(19-33)27(22-12-6-3-7-13-22)26-18-37-20-34(26)31(30)24-14-8-9-15-25(24)32-29(31)36/h2-16,26-27H,17-20H2,1H3,(H,32,36)/b23-16+/t26-,27+,30-,31-/m0/s1
InChIKeyMTZAFGQDIFGXLT-SXEFBCEDSA-N
MW507.66 g/mol
LogP4.59
Rot. Bonds2

About CID 46228349

CID 46228349 (PubChem CID 46228349) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol.

Molecular Properties

Compound NameCID 46228349
PubChem CID46228349
Molecular FormulaC31H29N3O2S
Molecular Weight507.66 g/mol
Exact Mass507.20
IUPAC Name—
SMILESCN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21
InChIInChI=1S/C31H29N3O2S/c1-33-17-23(16-21-10-4-2-5-11-21)28(35)30(19-33)27(22-12-6-3-7-13-22)26-18-37-20-34(26)31(30)24-14-8-9-15-25(24)32-29(31)36/h2-16,26-27H,17-20H2,1H3,(H,32,36)/b23-16+/t26-,27+,30-,31-/m0/s1
InChIKeyMTZAFGQDIFGXLT-SXEFBCEDSA-N
XLogP4.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.59
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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Related Compounds

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Spiro[5.3']-oxindole-spiro-[6.3'']-2,3-dihydro-1H-inden-1''-one-7-(4-nitrophenyl) tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
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CID 73346681
CID 25108226
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CID 57399331
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CID 71740930
CID 71740930
(5'R,7'R,7a'R)-7'-(2-Methylphenyl)-7',7a'-dihydro-1'H-dispiro[indene-2,6'-pyrrolo[1,2-c][1,3]thiazole-5',3''-indole]-1,2'',3(1''H)-trione
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CID 71836603
CID 71836603

Frequently Asked Questions

What is the IUPAC name of CID 46228349?
The IUPAC name of CID 46228349 (CID 46228349) is not available.
What is the SMILES notation for CID 46228349?
The canonical SMILES for CID 46228349 is CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21.
What is the InChIKey of CID 46228349?
The InChIKey is MTZAFGQDIFGXLT-SXEFBCEDSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-33-17-23(16-21-10-4-2-5-11-21)28(35)30(19-33)27(22-12-6-3-7-13-22)26-18-37-20-34(26)31(30)24-14-8-9-15-25(24)32-29(31)36/h2-16,26-27H,17-20H2,1H3,(H,32,36)/b23-16+/t26-,27+,30-,31-/m0/s1.
What are the key properties of CID 46228349?
CID 46228349 has a molecular weight of 507.66 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46228349 is sourced from PubChem (CID 46228349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).