CID 3394596

C29H26N4O4S2 — CID 3394596

IUPAC—
SMILESCc1ccc2c(c1)C1(C(=O)N2C)N(C)CC(c2cccc([N+](=O)[O-])c2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C29H26N4O4S2/c1-18-12-13-24-22(14-18)28(25(34)31(24)3)29(23(17-30(28)2)20-10-7-11-21(15-20)33(36)37)26(35)32(27(38)39-29)16-19-8-5-4-6-9-19/h4-15,23H,16-17H2,1-3H3
InChIKeySUMCUSGASDJPQG-UHFFFAOYSA-N
MW558.69 g/mol
LogP4.60
Rot. Bonds4

About CID 3394596

CID 3394596 (PubChem CID 3394596) has the molecular formula C29H26N4O4S2 and a molecular weight of 558.69 g/mol.

Molecular Properties

Compound NameCID 3394596
PubChem CID3394596
Molecular FormulaC29H26N4O4S2
Molecular Weight558.69 g/mol
Exact Mass558.14
IUPAC Name—
SMILESCc1ccc2c(c1)C1(C(=O)N2C)N(C)CC(c2cccc([N+](=O)[O-])c2)C12SC(=S)N(Cc1ccccc1)C2=O
InChIInChI=1S/C29H26N4O4S2/c1-18-12-13-24-22(14-18)28(25(34)31(24)3)29(23(17-30(28)2)20-10-7-11-21(15-20)33(36)37)26(35)32(27(38)39-29)16-19-8-5-4-6-9-19/h4-15,23H,16-17H2,1-3H3
InChIKeySUMCUSGASDJPQG-UHFFFAOYSA-N
XLogP4.60
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 3394596?
The IUPAC name of CID 3394596 (CID 3394596) is not available.
What is the SMILES notation for CID 3394596?
The canonical SMILES for CID 3394596 is Cc1ccc2c(c1)C1(C(=O)N2C)N(C)CC(c2cccc([N+](=O)[O-])c2)C12SC(=S)N(Cc1ccccc1)C2=O.
What is the InChIKey of CID 3394596?
The InChIKey is SUMCUSGASDJPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S2/c1-18-12-13-24-22(14-18)28(25(34)31(24)3)29(23(17-30(28)2)20-10-7-11-21(15-20)33(36)37)26(35)32(27(38)39-29)16-19-8-5-4-6-9-19/h4-15,23H,16-17H2,1-3H3.
What are the key properties of CID 3394596?
CID 3394596 has a molecular weight of 558.69 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 3394596 is sourced from PubChem (CID 3394596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).