CID 46228386

C33H32N4O4S — CID 46228386

IUPAC—
SMILESCc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C33H32N4O4S/c1-20-8-4-6-10-22(20)14-23-16-35(3)18-32(30(23)38)29(25-11-7-5-9-21(25)2)28-17-42-19-36(28)33(32)26-15-24(37(40)41)12-13-27(26)34-31(33)39/h4-15,28-29H,16-19H2,1-3H3,(H,34,39)/b23-14+/t28-,29+,32-,33-/m0/s1
InChIKeyYKPAFORHNSIFOH-SFJPHYQLSA-N
MW580.71 g/mol
LogP5.12
Rot. Bonds3

About CID 46228386

CID 46228386 (PubChem CID 46228386) has the molecular formula C33H32N4O4S and a molecular weight of 580.71 g/mol.

Molecular Properties

Compound NameCID 46228386
PubChem CID46228386
Molecular FormulaC33H32N4O4S
Molecular Weight580.71 g/mol
Exact Mass580.21
IUPAC Name—
SMILESCc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C33H32N4O4S/c1-20-8-4-6-10-22(20)14-23-16-35(3)18-32(30(23)38)29(25-11-7-5-9-21(25)2)28-17-42-19-36(28)33(32)26-15-24(37(40)41)12-13-27(26)34-31(33)39/h4-15,28-29H,16-19H2,1-3H3,(H,34,39)/b23-14+/t28-,29+,32-,33-/m0/s1
InChIKeyYKPAFORHNSIFOH-SFJPHYQLSA-N
XLogP5.12
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 25108226
CID 46228362
CID 46228362
CID 46228349
CID 46228349
Spiro[5.3']-5'-chlorooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(2-methylphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906638
CID 46228328
CID 46228328
Spiro[5.3']-5'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-flurophenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906852
Spiro[5.3']-5'-nitrooxindole-spiro-[6.3'']-2,3-dihydro-1Hinden-1''-one-7-(4-methoxyphenyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole
CID 50906851
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
CID 52946162
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
CID 50905994
CID 171346236
CID 171346236
(5'R,7'S,7a'R)-7'-(2-Bromophenyl)-5''-chloro-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
CID 52942762

Frequently Asked Questions

What is the IUPAC name of CID 46228386?
The IUPAC name of CID 46228386 (CID 46228386) is not available.
What is the SMILES notation for CID 46228386?
The canonical SMILES for CID 46228386 is Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of CID 46228386?
The InChIKey is YKPAFORHNSIFOH-SFJPHYQLSA-N. The full InChI is InChI=1S/C33H32N4O4S/c1-20-8-4-6-10-22(20)14-23-16-35(3)18-32(30(23)38)29(25-11-7-5-9-21(25)2)28-17-42-19-36(28)33(32)26-15-24(37(40)41)12-13-27(26)34-31(33)39/h4-15,28-29H,16-19H2,1-3H3,(H,34,39)/b23-14+/t28-,29+,32-,33-/m0/s1.
What are the key properties of CID 46228386?
CID 46228386 has a molecular weight of 580.71 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46228386 is sourced from PubChem (CID 46228386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).