CID 4275014

C26H23N3O3S2 — CID 4275014

IUPAC—
SMILESCN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccc1)C21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C26H23N3O3S2/c1-27-16-20(17-9-4-3-5-10-17)26(23(31)29(24(33)34-26)15-18-11-8-14-32-18)25(27)19-12-6-7-13-21(19)28(2)22(25)30/h3-14,20H,15-16H2,1-2H3
InChIKeyMPVNNLAKGHBISK-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.98
Rot. Bonds3

About CID 4275014

CID 4275014 (PubChem CID 4275014) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol.

Molecular Properties

Compound NameCID 4275014
PubChem CID4275014
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name—
SMILESCN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccc1)C21SC(=S)N(Cc2ccco2)C1=O
InChIInChI=1S/C26H23N3O3S2/c1-27-16-20(17-9-4-3-5-10-17)26(23(31)29(24(33)34-26)15-18-11-8-14-32-18)25(27)19-12-6-7-13-21(19)28(2)22(25)30/h3-14,20H,15-16H2,1-2H3
InChIKeyMPVNNLAKGHBISK-UHFFFAOYSA-N
XLogP3.98
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4275014?
The IUPAC name of CID 4275014 (CID 4275014) is not available.
What is the SMILES notation for CID 4275014?
The canonical SMILES for CID 4275014 is CN1C(=O)C2(c3ccccc31)N(C)CC(c1ccccc1)C21SC(=S)N(Cc2ccco2)C1=O.
What is the InChIKey of CID 4275014?
The InChIKey is MPVNNLAKGHBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-27-16-20(17-9-4-3-5-10-17)26(23(31)29(24(33)34-26)15-18-11-8-14-32-18)25(27)19-12-6-7-13-21(19)28(2)22(25)30/h3-14,20H,15-16H2,1-2H3.
What are the key properties of CID 4275014?
CID 4275014 has a molecular weight of 489.62 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4275014 is sourced from PubChem (CID 4275014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).