CID 134787228

C19H20N4O3S — CID 134787228

IUPAC—
SMILESCn1ncc2c(C(=O)N3CCCC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C19H20N4O3S/c1-22-18-16(12-20-22)15(19(24)23-9-3-4-10-23)11-17(21-18)13-5-7-14(8-6-13)27(2,25)26/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyMTUSDNKCHITAFC-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.49
Rot. Bonds3

About CID 134787228

CID 134787228 (PubChem CID 134787228) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol.

Molecular Properties

Compound NameCID 134787228
PubChem CID134787228
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name—
SMILESCn1ncc2c(C(=O)N3CCCC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C19H20N4O3S/c1-22-18-16(12-20-22)15(19(24)23-9-3-4-10-23)11-17(21-18)13-5-7-14(8-6-13)27(2,25)26/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyMTUSDNKCHITAFC-UHFFFAOYSA-N
XLogP2.49
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134787228?
The IUPAC name of CID 134787228 (CID 134787228) is not available.
What is the SMILES notation for CID 134787228?
The canonical SMILES for CID 134787228 is Cn1ncc2c(C(=O)N3CCCC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21.
What is the InChIKey of CID 134787228?
The InChIKey is MTUSDNKCHITAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-22-18-16(12-20-22)15(19(24)23-9-3-4-10-23)11-17(21-18)13-5-7-14(8-6-13)27(2,25)26/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of CID 134787228?
CID 134787228 has a molecular weight of 384.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787228 is sourced from PubChem (CID 134787228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).