10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

C14H11ClN2O2S — CID 19804218

IUPAC10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCc1scc2c1N(C(=O)CCl)c1ccccc1NC2=O
InChIInChI=1S/C14H11ClN2O2S/c1-8-13-9(7-20-8)14(19)16-10-4-2-3-5-11(10)17(13)12(18)6-15/h2-5,7H,6H2,1H3,(H,16,19)
InChIKeyKKXBJNGXSGIPCI-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.53
Rot. Bonds1

About 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 19804218) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
PubChem CID19804218
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCc1scc2c1N(C(=O)CCl)c1ccccc1NC2=O
InChIInChI=1S/C14H11ClN2O2S/c1-8-13-9(7-20-8)14(19)16-10-4-2-3-5-11(10)17(13)12(18)6-15/h2-5,7H,6H2,1H3,(H,16,19)
InChIKeyKKXBJNGXSGIPCI-UHFFFAOYSA-N
XLogP3.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one
CID 151180271
10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 15107520
10-(2-chloroacetyl)-1-methyl-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549927
10-(2-chloroacetyl)-3-ethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549937
10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 15057347
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13285855
10-(5-chloropentanoyl)-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549822
10-(2-bromoacetyl)-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515476
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (CID 19804218) is 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is Cc1scc2c1N(C(=O)CCl)c1ccccc1NC2=O.
What is the InChIKey of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is KKXBJNGXSGIPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c1-8-13-9(7-20-8)14(19)16-10-4-2-3-5-11(10)17(13)12(18)6-15/h2-5,7H,6H2,1H3,(H,16,19).
What are the key properties of 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 306.77 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 19804218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).