CID 87897089

C19H24N4O4S — CID 87897089

IUPAC—
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.NON
InChIInChI=1S/C19H20N2O3S.H4N2O/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;1-3-2/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1-2H2
InChIKeyXBVBXRXRGKKUKI-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.91
Rot. Bonds7

About CID 87897089

CID 87897089 (PubChem CID 87897089) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol.

Molecular Properties

Compound NameCID 87897089
PubChem CID87897089
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name—
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.NON
InChIInChI=1S/C19H20N2O3S.H4N2O/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;1-3-2/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1-2H2
InChIKeyXBVBXRXRGKKUKI-UHFFFAOYSA-N
XLogP1.91
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87897089?
The IUPAC name of CID 87897089 (CID 87897089) is not available.
What is the SMILES notation for CID 87897089?
The canonical SMILES for CID 87897089 is CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.NON.
What is the InChIKey of CID 87897089?
The InChIKey is XBVBXRXRGKKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.H4N2O/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;1-3-2/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1-2H2.
What are the key properties of CID 87897089?
CID 87897089 has a molecular weight of 404.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87897089 is sourced from PubChem (CID 87897089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).