[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate

C24H22ClN3O3S — CID 67801028

IUPAC[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate
SMILESCCc1cc2c(s1)N(C)C(=O)C(OC(=O)Nc1cccc(C)c1)N=C2c1ccccc1Cl
InChIInChI=1S/C24H22ClN3O3S/c1-4-16-13-18-20(17-10-5-6-11-19(17)25)27-21(22(29)28(3)23(18)32-16)31-24(30)26-15-9-7-8-14(2)12-15/h5-13,21H,4H2,1-3H3,(H,26,30)
InChIKeyBIDARTKAWPQYGA-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.66
Rot. Bonds4

About [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate

[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate (PubChem CID 67801028) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate
PubChem CID67801028
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate
SMILESCCc1cc2c(s1)N(C)C(=O)C(OC(=O)Nc1cccc(C)c1)N=C2c1ccccc1Cl
InChIInChI=1S/C24H22ClN3O3S/c1-4-16-13-18-20(17-10-5-6-11-19(17)25)27-21(22(29)28(3)23(18)32-16)31-24(30)26-15-9-7-8-14(2)12-15/h5-13,21H,4H2,1-3H3,(H,26,30)
InChIKeyBIDARTKAWPQYGA-UHFFFAOYSA-N
XLogP5.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate?
The IUPAC name of [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate (CID 67801028) is [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate.
What is the SMILES notation for [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate?
The canonical SMILES for [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate is CCc1cc2c(s1)N(C)C(=O)C(OC(=O)Nc1cccc(C)c1)N=C2c1ccccc1Cl.
What is the InChIKey of [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate?
The InChIKey is BIDARTKAWPQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-4-16-13-18-20(17-10-5-6-11-19(17)25)27-21(22(29)28(3)23(18)32-16)31-24(30)26-15-9-7-8-14(2)12-15/h5-13,21H,4H2,1-3H3,(H,26,30).
What are the key properties of [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate?
[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate has a molecular weight of 467.98 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate is sourced from PubChem (CID 67801028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).