ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

C12H12ClN3O2S — CID 3370267

IUPACethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(N)Nc2ccc(Cl)cc2NC1=S
InChIInChI=1S/C12H12ClN3O2S/c1-2-18-12(17)9-10(14)15-7-4-3-6(13)5-8(7)16-11(9)19/h3-5,15H,2,14H2,1H3,(H,16,19)
InChIKeyDHYXQIOEZBQHJO-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.24
Rot. Bonds2

About ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate

ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (PubChem CID 3370267) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
PubChem CID3370267
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Nameethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(N)Nc2ccc(Cl)cc2NC1=S
InChIInChI=1S/C12H12ClN3O2S/c1-2-18-12(17)9-10(14)15-7-4-3-6(13)5-8(7)16-11(9)19/h3-5,15H,2,14H2,1H3,(H,16,19)
InChIKeyDHYXQIOEZBQHJO-UHFFFAOYSA-N
XLogP2.24
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate (CID 3370267) is ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(N)Nc2ccc(Cl)cc2NC1=S.
What is the InChIKey of ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
The InChIKey is DHYXQIOEZBQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-2-18-12(17)9-10(14)15-7-4-3-6(13)5-8(7)16-11(9)19/h3-5,15H,2,14H2,1H3,(H,16,19).
What are the key properties of ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate?
ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate has a molecular weight of 297.77 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-8-chloro-2-sulfanylidene-1,5-dihydro-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 3370267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).