CID 46228328

C37H41N3O2S — CID 46228328

IUPAC—
SMILESCC(C)c1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C37H41N3O2S/c1-23(2)26-12-10-25(11-13-26)18-29-19-39(5)21-36(34(29)41)33(28-16-14-27(15-17-28)24(3)4)32-20-43-22-40(32)37(36)30-8-6-7-9-31(30)38-35(37)42/h6-18,23-24,32-33H,19-22H2,1-5H3,(H,38,42)/b29-18+/t32-,33+,36-,37-/m0/s1
InChIKeyJSCORMBCTCTREE-OBHCTMNTSA-N
MW591.82 g/mol
LogP6.84
Rot. Bonds4

About CID 46228328

CID 46228328 (PubChem CID 46228328) has the molecular formula C37H41N3O2S and a molecular weight of 591.82 g/mol.

Molecular Properties

Compound NameCID 46228328
PubChem CID46228328
Molecular FormulaC37H41N3O2S
Molecular Weight591.82 g/mol
Exact Mass591.29
IUPAC Name—
SMILESCC(C)c1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C37H41N3O2S/c1-23(2)26-12-10-25(11-13-26)18-29-19-39(5)21-36(34(29)41)33(28-16-14-27(15-17-28)24(3)4)32-20-43-22-40(32)37(36)30-8-6-7-9-31(30)38-35(37)42/h6-18,23-24,32-33H,19-22H2,1-5H3,(H,38,42)/b29-18+/t32-,33+,36-,37-/m0/s1
InChIKeyJSCORMBCTCTREE-OBHCTMNTSA-N
XLogP6.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.82
LogP ≤ 56.84
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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(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 24822484

Frequently Asked Questions

What is the IUPAC name of CID 46228328?
The IUPAC name of CID 46228328 (CID 46228328) is not available.
What is the SMILES notation for CID 46228328?
The canonical SMILES for CID 46228328 is CC(C)c1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@H](c2ccc(C(C)C)cc2)[C@@H]2CSCN2[C@@]32C(=O)Nc3ccccc32)cc1.
What is the InChIKey of CID 46228328?
The InChIKey is JSCORMBCTCTREE-OBHCTMNTSA-N. The full InChI is InChI=1S/C37H41N3O2S/c1-23(2)26-12-10-25(11-13-26)18-29-19-39(5)21-36(34(29)41)33(28-16-14-27(15-17-28)24(3)4)32-20-43-22-40(32)37(36)30-8-6-7-9-31(30)38-35(37)42/h6-18,23-24,32-33H,19-22H2,1-5H3,(H,38,42)/b29-18+/t32-,33+,36-,37-/m0/s1.
What are the key properties of CID 46228328?
CID 46228328 has a molecular weight of 591.82 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46228328 is sourced from PubChem (CID 46228328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).