CID 155736494

C12H17N3O5S2 — CID 155736494

IUPAC—
SMILESCOC(=O)C1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O.SS
InChIInChI=1S/C12H15N3O5.H2S2/c1-20-11(18)8-3-2-5-15(8)10(17)7-14-6-4-9(16)13-12(14)19;1-2/h4,6,8H,2-3,5,7H2,1H3,(H,13,16,19);1-2H
InChIKeyDHZQMNPOGSTGNL-UHFFFAOYSA-N
MW347.42 g/mol
LogP-0.54
Rot. Bonds3

About CID 155736494

CID 155736494 (PubChem CID 155736494) has the molecular formula C12H17N3O5S2 and a molecular weight of 347.42 g/mol.

Molecular Properties

Compound NameCID 155736494
PubChem CID155736494
Molecular FormulaC12H17N3O5S2
Molecular Weight347.42 g/mol
Exact Mass347.06
IUPAC Name—
SMILESCOC(=O)C1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O.SS
InChIInChI=1S/C12H15N3O5.H2S2/c1-20-11(18)8-3-2-5-15(8)10(17)7-14-6-4-9(16)13-12(14)19;1-2/h4,6,8H,2-3,5,7H2,1H3,(H,13,16,19);1-2H
InChIKeyDHZQMNPOGSTGNL-UHFFFAOYSA-N
XLogP-0.54
TPSA101.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155736494?
The IUPAC name of CID 155736494 (CID 155736494) is not available.
What is the SMILES notation for CID 155736494?
The canonical SMILES for CID 155736494 is COC(=O)C1CCCN1C(=O)Cn1ccc(=O)[nH]c1=O.SS.
What is the InChIKey of CID 155736494?
The InChIKey is DHZQMNPOGSTGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5.H2S2/c1-20-11(18)8-3-2-5-15(8)10(17)7-14-6-4-9(16)13-12(14)19;1-2/h4,6,8H,2-3,5,7H2,1H3,(H,13,16,19);1-2H.
What are the key properties of CID 155736494?
CID 155736494 has a molecular weight of 347.42 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155736494 is sourced from PubChem (CID 155736494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).