CID 58198338

C36H40N2O2S — CID 58198338

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C36H40N2O2S/c1-40-31-18-20-35(21-19-31)23-30-17-16-27(15-14-26-12-13-26)22-32(30)36(35)33(39)38(24-28-8-4-2-5-9-28)34(37-36)41-25-29-10-6-3-7-11-29/h2-11,16-17,22,26,31H,12-15,18-21,23-25H2,1H3
InChIKeyJHJRKXGJRCJASB-UHFFFAOYSA-N
MW564.80 g/mol
LogP7.69
Rot. Bonds8

About CID 58198338

CID 58198338 (PubChem CID 58198338) has the molecular formula C36H40N2O2S and a molecular weight of 564.80 g/mol.

Molecular Properties

Compound NameCID 58198338
PubChem CID58198338
Molecular FormulaC36H40N2O2S
Molecular Weight564.80 g/mol
Exact Mass564.28
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C36H40N2O2S/c1-40-31-18-20-35(21-19-31)23-30-17-16-27(15-14-26-12-13-26)22-32(30)36(35)33(39)38(24-28-8-4-2-5-9-28)34(37-36)41-25-29-10-6-3-7-11-29/h2-11,16-17,22,26,31H,12-15,18-21,23-25H2,1H3
InChIKeyJHJRKXGJRCJASB-UHFFFAOYSA-N
XLogP7.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58198338?
The IUPAC name of CID 58198338 (CID 58198338) is not available.
What is the SMILES notation for CID 58198338?
The canonical SMILES for CID 58198338 is COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of CID 58198338?
The InChIKey is JHJRKXGJRCJASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2S/c1-40-31-18-20-35(21-19-31)23-30-17-16-27(15-14-26-12-13-26)22-32(30)36(35)33(39)38(24-28-8-4-2-5-9-28)34(37-36)41-25-29-10-6-3-7-11-29/h2-11,16-17,22,26,31H,12-15,18-21,23-25H2,1H3.
What are the key properties of CID 58198338?
CID 58198338 has a molecular weight of 564.80 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198338 is sourced from PubChem (CID 58198338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).