5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

C31H27ClN2OS — CID 10142302

IUPAC5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCOc1cccc(-c2ccc3c(c2)N(C)CCN=C3/C=C/c2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C31H27ClN2OS/c1-34-19-18-33-29(28-16-10-24(21-30(28)34)23-7-5-8-26(20-23)35-2)17-11-22-6-3-4-9-31(22)36-27-14-12-25(32)13-15-27/h3-17,20-21H,18-19H2,1-2H3/b17-11+
InChIKeyDQBMBOSLHZRAAH-GZTJUZNOSA-N
MW511.09 g/mol
LogP8.12
Rot. Bonds6

About 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 10142302) has the molecular formula C31H27ClN2OS and a molecular weight of 511.09 g/mol. Its IUPAC name is 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID10142302
Molecular FormulaC31H27ClN2OS
Molecular Weight511.09 g/mol
Exact Mass510.15
IUPAC Name5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCOc1cccc(-c2ccc3c(c2)N(C)CCN=C3/C=C/c2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C31H27ClN2OS/c1-34-19-18-33-29(28-16-10-24(21-30(28)34)23-7-5-8-26(20-23)35-2)17-11-22-6-3-4-9-31(22)36-27-14-12-25(32)13-15-27/h3-17,20-21H,18-19H2,1-2H3/b17-11+
InChIKeyDQBMBOSLHZRAAH-GZTJUZNOSA-N
XLogP8.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 139978550
5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632973
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CID 22742362
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CID 91071120
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CID 42367193
2-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1-methyl-3-phenylpyrrole
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(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
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1-[4-(3-methoxyphenyl)phenyl]pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 10142302) is 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine is COc1cccc(-c2ccc3c(c2)N(C)CCN=C3/C=C/c2ccccc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is DQBMBOSLHZRAAH-GZTJUZNOSA-N. The full InChI is InChI=1S/C31H27ClN2OS/c1-34-19-18-33-29(28-16-10-24(21-30(28)34)23-7-5-8-26(20-23)35-2)17-11-22-6-3-4-9-31(22)36-27-14-12-25(32)13-15-27/h3-17,20-21H,18-19H2,1-2H3/b17-11+.
What are the key properties of 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 511.09 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-(4-chlorophenyl)sulfanylphenyl]ethenyl]-8-(3-methoxyphenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 10142302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).