CID 58197838

C25H28N4O2S — CID 58197838

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cs3)cc1C21N=C(N)N(C(C)C)C1=O
InChIInChI=1S/C25H28N4O2S/c1-15(2)29-22(30)25(28-23(29)27)20-11-17(21-10-16(13-26)14-32-21)4-5-18(20)12-24(25)8-6-19(31-3)7-9-24/h4-5,10-11,14-15,19H,6-9,12H2,1-3H3,(H2,27,28)
InChIKeyDWCVWSFFWKCMJN-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.18
Rot. Bonds3

About CID 58197838

CID 58197838 (PubChem CID 58197838) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol.

Molecular Properties

Compound NameCID 58197838
PubChem CID58197838
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cs3)cc1C21N=C(N)N(C(C)C)C1=O
InChIInChI=1S/C25H28N4O2S/c1-15(2)29-22(30)25(28-23(29)27)20-11-17(21-10-16(13-26)14-32-21)4-5-18(20)12-24(25)8-6-19(31-3)7-9-24/h4-5,10-11,14-15,19H,6-9,12H2,1-3H3,(H2,27,28)
InChIKeyDWCVWSFFWKCMJN-UHFFFAOYSA-N
XLogP4.18
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58197838?
The IUPAC name of CID 58197838 (CID 58197838) is not available.
What is the SMILES notation for CID 58197838?
The canonical SMILES for CID 58197838 is COC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cs3)cc1C21N=C(N)N(C(C)C)C1=O.
What is the InChIKey of CID 58197838?
The InChIKey is DWCVWSFFWKCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-15(2)29-22(30)25(28-23(29)27)20-11-17(21-10-16(13-26)14-32-21)4-5-18(20)12-24(25)8-6-19(31-3)7-9-24/h4-5,10-11,14-15,19H,6-9,12H2,1-3H3,(H2,27,28).
What are the key properties of CID 58197838?
CID 58197838 has a molecular weight of 448.59 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197838 is sourced from PubChem (CID 58197838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).