CID 134790870

C18H19N3O5S — CID 134790870

IUPAC—
SMILESCOc1ccc(C(=O)N2CCC3(COc4ccncc4[S+](=O)([O-])N3)C2)cc1
InChIInChI=1S/C18H19N3O5S/c1-25-14-4-2-13(3-5-14)17(22)21-9-7-18(11-21)12-26-15-6-8-19-10-16(15)27(23,24)20-18/h2-6,8,10H,7,9,11-12H2,1H3,(H-,20,23,24)
InChIKeyQQVQYEGYONEVBB-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.26
Rot. Bonds2

About CID 134790870

CID 134790870 (PubChem CID 134790870) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol.

Molecular Properties

Compound NameCID 134790870
PubChem CID134790870
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name—
SMILESCOc1ccc(C(=O)N2CCC3(COc4ccncc4[S+](=O)([O-])N3)C2)cc1
InChIInChI=1S/C18H19N3O5S/c1-25-14-4-2-13(3-5-14)17(22)21-9-7-18(11-21)12-26-15-6-8-19-10-16(15)27(23,24)20-18/h2-6,8,10H,7,9,11-12H2,1H3,(H-,20,23,24)
InChIKeyQQVQYEGYONEVBB-UHFFFAOYSA-N
XLogP1.26
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 134790870?
The IUPAC name of CID 134790870 (CID 134790870) is not available.
What is the SMILES notation for CID 134790870?
The canonical SMILES for CID 134790870 is COc1ccc(C(=O)N2CCC3(COc4ccncc4[S+](=O)([O-])N3)C2)cc1.
What is the InChIKey of CID 134790870?
The InChIKey is QQVQYEGYONEVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-25-14-4-2-13(3-5-14)17(22)21-9-7-18(11-21)12-26-15-6-8-19-10-16(15)27(23,24)20-18/h2-6,8,10H,7,9,11-12H2,1H3,(H-,20,23,24).
What are the key properties of CID 134790870?
CID 134790870 has a molecular weight of 389.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790870 is sourced from PubChem (CID 134790870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).