4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

C18H12ClN3OS — CID 22224653

IUPAC4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2sccc2Cl)=Nc2ccc(-c3ccccn3)cc2N1
InChIInChI=1S/C18H12ClN3OS/c19-12-6-8-24-18(12)16-10-17(23)22-15-9-11(4-5-14(15)21-16)13-3-1-2-7-20-13/h1-9H,10H2,(H,22,23)
InChIKeyBIXDFVMGAFWOEV-UHFFFAOYSA-N
MW353.83 g/mol
LogP4.93
Rot. Bonds2

About 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22224653) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22224653
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2sccc2Cl)=Nc2ccc(-c3ccccn3)cc2N1
InChIInChI=1S/C18H12ClN3OS/c19-12-6-8-24-18(12)16-10-17(23)22-15-9-11(4-5-14(15)21-16)13-3-1-2-7-20-13/h1-9H,10H2,(H,22,23)
InChIKeyBIXDFVMGAFWOEV-UHFFFAOYSA-N
XLogP4.93
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317894
2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
CID 91410445
4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118577234
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317537
8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317487
3-[8-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbothioamide
CID 87937419
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548838
4-(3-chloro-2,4-dihydroxyphenyl)-8-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 135768198
8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317433
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22224653) is 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2sccc2Cl)=Nc2ccc(-c3ccccn3)cc2N1.
What is the InChIKey of 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is BIXDFVMGAFWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-12-6-8-24-18(12)16-10-17(23)22-15-9-11(4-5-14(15)21-16)13-3-1-2-7-20-13/h1-9H,10H2,(H,22,23).
What are the key properties of 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 353.83 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).