5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C19H21ClN2OS — CID 135493512

IUPAC5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCCCCCCc1cc2c(s1)NC(=O)CN=C2c1ccccc1Cl
InChIInChI=1S/C19H21ClN2OS/c1-2-3-4-5-8-13-11-15-18(14-9-6-7-10-16(14)20)21-12-17(23)22-19(15)24-13/h6-7,9-11H,2-5,8,12H2,1H3,(H,22,23)
InChIKeyJFMINNVHQCVDJF-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.31
Rot. Bonds6

About 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 135493512) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID135493512
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCCCCCCc1cc2c(s1)NC(=O)CN=C2c1ccccc1Cl
InChIInChI=1S/C19H21ClN2OS/c1-2-3-4-5-8-13-11-15-18(14-9-6-7-10-16(14)20)21-12-17(23)22-19(15)24-13/h6-7,9-11H,2-5,8,12H2,1H3,(H,22,23)
InChIKeyJFMINNVHQCVDJF-UHFFFAOYSA-N
XLogP5.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135423931
5-(2-chlorophenyl)-7-[2-(4-hexylphenyl)ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepine-2-thione
CID 135528118
5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 139636358
5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 139636378
5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 139636361
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163615
5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane
CID 143211327
3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate
CID 67902632
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl methanesulfonate
CID 54216995
5-(4-chlorophenyl)-7-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135483392
4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163663

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 135493512) is 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is CCCCCCc1cc2c(s1)NC(=O)CN=C2c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is JFMINNVHQCVDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-2-3-4-5-8-13-11-15-18(14-9-6-7-10-16(14)20)21-12-17(23)22-19(15)24-13/h6-7,9-11H,2-5,8,12H2,1H3,(H,22,23).
What are the key properties of 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 360.91 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 135493512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).