5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride

C16H15Cl3N2OS — CID 21451007

IUPAC5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride
SMILESCCc1cc2c(s1)N(C(=O)Cl)CCN=C2c1ccccc1Cl.Cl
InChIInChI=1S/C16H14Cl2N2OS.ClH/c1-2-10-9-12-14(11-5-3-4-6-13(11)17)19-7-8-20(16(18)21)15(12)22-10;/h3-6,9H,2,7-8H2,1H3;1H
InChIKeyTWOZDETWJSCPEV-UHFFFAOYSA-N
MW389.74 g/mol
LogP5.40
Rot. Bonds2

About 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride

5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride (PubChem CID 21451007) has the molecular formula C16H15Cl3N2OS and a molecular weight of 389.74 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride
PubChem CID21451007
Molecular FormulaC16H15Cl3N2OS
Molecular Weight389.74 g/mol
Exact Mass388.00
IUPAC Name5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride
SMILESCCc1cc2c(s1)N(C(=O)Cl)CCN=C2c1ccccc1Cl.Cl
InChIInChI=1S/C16H14Cl2N2OS.ClH/c1-2-10-9-12-14(11-5-3-4-6-13(11)17)19-7-8-20(16(18)21)15(12)22-10;/h3-6,9H,2,7-8H2,1H3;1H
InChIKeyTWOZDETWJSCPEV-UHFFFAOYSA-N
XLogP5.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.74
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride?
The IUPAC name of 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride (CID 21451007) is 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride.
What is the SMILES notation for 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride?
The canonical SMILES for 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride is CCc1cc2c(s1)N(C(=O)Cl)CCN=C2c1ccccc1Cl.Cl.
What is the InChIKey of 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride?
The InChIKey is TWOZDETWJSCPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS.ClH/c1-2-10-9-12-14(11-5-3-4-6-13(11)17)19-7-8-20(16(18)21)15(12)22-10;/h3-6,9H,2,7-8H2,1H3;1H.
What are the key properties of 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride?
5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride has a molecular weight of 389.74 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride is sourced from PubChem (CID 21451007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).