CID 57399331

C31H30N2O6S — CID 57399331

IUPAC—
SMILESCOc1ccc(C2C3CSCN3C3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIInChI=1S/C31H30N2O6S/c1-36-23-10-9-17(11-24(23)37-2)27-22-15-40-16-33(22)31(20-7-5-6-8-21(20)32-29(31)35)30(27)14-18-12-25(38-3)26(39-4)13-19(18)28(30)34/h5-13,22,27H,14-16H2,1-4H3,(H,32,35)
InChIKeyFAYAYZMIJPEAGR-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.47
Rot. Bonds5

About CID 57399331

CID 57399331 (PubChem CID 57399331) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol.

Molecular Properties

Compound NameCID 57399331
PubChem CID57399331
Molecular FormulaC31H30N2O6S
Molecular Weight558.66 g/mol
Exact Mass558.18
IUPAC Name—
SMILESCOc1ccc(C2C3CSCN3C3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIInChI=1S/C31H30N2O6S/c1-36-23-10-9-17(11-24(23)37-2)27-22-15-40-16-33(22)31(20-7-5-6-8-21(20)32-29(31)35)30(27)14-18-12-25(38-3)26(39-4)13-19(18)28(30)34/h5-13,22,27H,14-16H2,1-4H3,(H,32,35)
InChIKeyFAYAYZMIJPEAGR-UHFFFAOYSA-N
XLogP4.47
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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
(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
CID 132578559
CID 132578559
CID 52941653
CID 52941653
(2'R,3R)-2'-(3,4-dimethoxyphenyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 52905363
CID 46228362
CID 46228362
CID 71836603
CID 71836603

Frequently Asked Questions

What is the IUPAC name of CID 57399331?
The IUPAC name of CID 57399331 (CID 57399331) is not available.
What is the SMILES notation for CID 57399331?
The canonical SMILES for CID 57399331 is COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC.
What is the InChIKey of CID 57399331?
The InChIKey is FAYAYZMIJPEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-36-23-10-9-17(11-24(23)37-2)27-22-15-40-16-33(22)31(20-7-5-6-8-21(20)32-29(31)35)30(27)14-18-12-25(38-3)26(39-4)13-19(18)28(30)34/h5-13,22,27H,14-16H2,1-4H3,(H,32,35).
What are the key properties of CID 57399331?
CID 57399331 has a molecular weight of 558.66 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57399331 is sourced from PubChem (CID 57399331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).