CID 162039511

C15H19N4O5S2+ — CID 162039511

IUPAC—
SMILESCCOC(=O)c1nn(C2CCOCC2)c2c1C[S+](=O)(O)c1sc(N)nc1-2
InChIInChI=1S/C15H18N4O5S2/c1-2-24-13(20)10-9-7-26(21,22)14-11(17-15(16)25-14)12(9)19(18-10)8-3-5-23-6-4-8/h8H,2-7H2,1H3,(H2-,16,17,21,22)/p+1
InChIKeyYXBXXWVJGWDDKR-UHFFFAOYSA-O
MW399.47 g/mol
LogP1.96
Rot. Bonds3

About CID 162039511

CID 162039511 (PubChem CID 162039511) has the molecular formula C15H19N4O5S2+ and a molecular weight of 399.47 g/mol.

Molecular Properties

Compound NameCID 162039511
PubChem CID162039511
Molecular FormulaC15H19N4O5S2+
Molecular Weight399.47 g/mol
Exact Mass399.08
IUPAC Name—
SMILESCCOC(=O)c1nn(C2CCOCC2)c2c1C[S+](=O)(O)c1sc(N)nc1-2
InChIInChI=1S/C15H18N4O5S2/c1-2-24-13(20)10-9-7-26(21,22)14-11(17-15(16)25-14)12(9)19(18-10)8-3-5-23-6-4-8/h8H,2-7H2,1H3,(H2-,16,17,21,22)/p+1
InChIKeyYXBXXWVJGWDDKR-UHFFFAOYSA-O
XLogP1.96
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581015
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
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ethyl 5-amino-2-ethyl-1-(oxolan-3-yl)imidazole-4-carboxylate
CID 80715218
ethyl 5-amino-1-(oxolan-3-yl)pyrazole-3-carboxylate
CID 112707165
ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 112707157
ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate
CID 129248324
2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
CID 103113301
ethyl 3-cyclohexyl-8,8-dioxo-8λ6,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxylate
CID 66581095
ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
CID 59836328
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638

Frequently Asked Questions

What is the IUPAC name of CID 162039511?
The IUPAC name of CID 162039511 (CID 162039511) is not available.
What is the SMILES notation for CID 162039511?
The canonical SMILES for CID 162039511 is CCOC(=O)c1nn(C2CCOCC2)c2c1C[S+](=O)(O)c1sc(N)nc1-2.
What is the InChIKey of CID 162039511?
The InChIKey is YXBXXWVJGWDDKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O5S2/c1-2-24-13(20)10-9-7-26(21,22)14-11(17-15(16)25-14)12(9)19(18-10)8-3-5-23-6-4-8/h8H,2-7H2,1H3,(H2-,16,17,21,22)/p+1.
What are the key properties of CID 162039511?
CID 162039511 has a molecular weight of 399.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162039511 is sourced from PubChem (CID 162039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).