CID 98715346

C25H21ClN4O3S2 — CID 98715346

IUPAC—
SMILESCN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C25H21ClN4O3S2/c1-28-14-18(19-7-3-4-10-27-19)25(22(32)30(23(34)35-25)13-16-6-5-11-33-16)24(28)17-12-15(26)8-9-20(17)29(2)21(24)31/h3-12,18H,13-14H2,1-2H3/t18-,24+,25-/m1/s1
InChIKeyFJVPZIUKYZDSRG-AYCKEJKLSA-N
MW525.06 g/mol
LogP4.03
Rot. Bonds3

About CID 98715346

CID 98715346 (PubChem CID 98715346) has the molecular formula C25H21ClN4O3S2 and a molecular weight of 525.06 g/mol.

Molecular Properties

Compound NameCID 98715346
PubChem CID98715346
Molecular FormulaC25H21ClN4O3S2
Molecular Weight525.06 g/mol
Exact Mass524.07
IUPAC Name—
SMILESCN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C25H21ClN4O3S2/c1-28-14-18(19-7-3-4-10-27-19)25(22(32)30(23(34)35-25)13-16-6-5-11-33-16)24(28)17-12-15(26)8-9-20(17)29(2)21(24)31/h3-12,18H,13-14H2,1-2H3/t18-,24+,25-/m1/s1
InChIKeyFJVPZIUKYZDSRG-AYCKEJKLSA-N
XLogP4.03
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.06
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 98715346?
The IUPAC name of CID 98715346 (CID 98715346) is not available.
What is the SMILES notation for CID 98715346?
The canonical SMILES for CID 98715346 is CN1C(=O)[C@]2(c3cc(Cl)ccc31)N(C)C[C@H](c1ccccn1)[C@]21SC(=S)N(Cc2ccco2)C1=O.
What is the InChIKey of CID 98715346?
The InChIKey is FJVPZIUKYZDSRG-AYCKEJKLSA-N. The full InChI is InChI=1S/C25H21ClN4O3S2/c1-28-14-18(19-7-3-4-10-27-19)25(22(32)30(23(34)35-25)13-16-6-5-11-33-16)24(28)17-12-15(26)8-9-20(17)29(2)21(24)31/h3-12,18H,13-14H2,1-2H3/t18-,24+,25-/m1/s1.
What are the key properties of CID 98715346?
CID 98715346 has a molecular weight of 525.06 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98715346 is sourced from PubChem (CID 98715346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).