ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate

C14H15IN2O3S — CID 15814341

IUPACethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
SMILESCCOC(=O)CCN1CC(=S)Nc2ccc(I)cc2C1=O
InChIInChI=1S/C14H15IN2O3S/c1-2-20-13(18)5-6-17-8-12(21)16-11-4-3-9(15)7-10(11)14(17)19/h3-4,7H,2,5-6,8H2,1H3,(H,16,21)
InChIKeyIIUKJAVJQGAGKI-UHFFFAOYSA-N
MW418.26 g/mol
LogP2.44
Rot. Bonds4

About ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate

ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate (PubChem CID 15814341) has the molecular formula C14H15IN2O3S and a molecular weight of 418.26 g/mol. Its IUPAC name is ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
PubChem CID15814341
Molecular FormulaC14H15IN2O3S
Molecular Weight418.26 g/mol
Exact Mass417.98
IUPAC Nameethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
SMILESCCOC(=O)CCN1CC(=S)Nc2ccc(I)cc2C1=O
InChIInChI=1S/C14H15IN2O3S/c1-2-20-13(18)5-6-17-8-12(21)16-11-4-3-9(15)7-10(11)14(17)19/h3-4,7H,2,5-6,8H2,1H3,(H,16,21)
InChIKeyIIUKJAVJQGAGKI-UHFFFAOYSA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
The IUPAC name of ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate (CID 15814341) is ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate is CCOC(=O)CCN1CC(=S)Nc2ccc(I)cc2C1=O.
What is the InChIKey of ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
The InChIKey is IIUKJAVJQGAGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O3S/c1-2-20-13(18)5-6-17-8-12(21)16-11-4-3-9(15)7-10(11)14(17)19/h3-4,7H,2,5-6,8H2,1H3,(H,16,21).
What are the key properties of ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate?
ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate has a molecular weight of 418.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate is sourced from PubChem (CID 15814341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).