5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde

C17H15ClN4OS — CID 145320245

IUPAC5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2c1sc(C=O)c2C
InChIInChI=1S/C17H15ClN4OS/c1-9-13(8-23)24-17-15(9)16(11-3-5-12(18)6-4-11)21-7-14(20)22(17)10(2)19/h3-6,8,19-20H,7H2,1-2H3/b19-10+,20-14+
InChIKeyMOGBNELGAWGUFM-GNUCVDFRSA-N
MW358.85 g/mol
LogP4.15
Rot. Bonds2

About 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde

5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde (PubChem CID 145320245) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
PubChem CID145320245
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde
SMILES[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2c1sc(C=O)c2C
InChIInChI=1S/C17H15ClN4OS/c1-9-13(8-23)24-17-15(9)16(11-3-5-12(18)6-4-11)21-7-14(20)22(17)10(2)19/h3-6,8,19-20H,7H2,1-2H3/b19-10+,20-14+
InChIKeyMOGBNELGAWGUFM-GNUCVDFRSA-N
XLogP4.15
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-imine;ethane;N-(4-methylphenyl)acetamide
CID 176970176
2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene
CID 144749952
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde;methyl acetate;N-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methyl 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 145320244
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
1-[(2E)-5-(4-chlorophenyl)-6,7-dimethyl-2-propylidene-3,8-dihydropyrrolo[2,3-e][1,4]diazepin-1-yl]ethanimine
CID 155017162
1-(4-aminopiperazin-1-yl)-2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]ethanone
CID 164755822
[5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]-2-fluorophenyl]boronic acid;N-ethylacetamide
CID 162724468
acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
tert-butyl 4-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]piperazine-1-carboxylate
CID 166878866
N-[4-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]formamide;ethane;N-ethylformamide;trimethyl-(4-methylphenyl)-λ4-sulfane
CID 144853228

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde (CID 145320245) is 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde is [H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(Cl)cc2)c2c1sc(C=O)c2C.
What is the InChIKey of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde?
The InChIKey is MOGBNELGAWGUFM-GNUCVDFRSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-9-13(8-23)24-17-15(9)16(11-3-5-12(18)6-4-11)21-7-14(20)22(17)10(2)19/h3-6,8,19-20H,7H2,1-2H3/b19-10+,20-14+.
What are the key properties of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde?
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde has a molecular weight of 358.85 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepine-7-carbaldehyde is sourced from PubChem (CID 145320245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).