methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

C24H24N2O6S2 — CID 18612831

IUPACmethyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2sccc2C)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H24N2O6S2/c1-16-12-13-33-22(16)23(27)25-15-21(24(28)32-3)26(14-17-6-4-5-7-20(17)25)34(29,30)19-10-8-18(31-2)9-11-19/h4-13,21H,14-15H2,1-3H3
InChIKeyVPBGXJDOLGCKJV-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (PubChem CID 18612831) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
PubChem CID18612831
Molecular FormulaC24H24N2O6S2
Molecular Weight500.60 g/mol
Exact Mass500.11
IUPAC Namemethyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2sccc2C)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H24N2O6S2/c1-16-12-13-33-22(16)23(27)25-15-21(24(28)32-3)26(14-17-6-4-5-7-20(17)25)34(29,30)19-10-8-18(31-2)9-11-19/h4-13,21H,14-15H2,1-3H3
InChIKeyVPBGXJDOLGCKJV-UHFFFAOYSA-N
XLogP3.46
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612854
methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612900
methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
methyl 1-[(E)-but-2-enyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612852
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612987
4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18782067
methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612969
1-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612989
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612959
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (CID 18612831) is methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is COC(=O)C1CN(C(=O)c2sccc2C)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The InChIKey is VPBGXJDOLGCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-16-12-13-33-22(16)23(27)25-15-21(24(28)32-3)26(14-17-6-4-5-7-20(17)25)34(29,30)19-10-8-18(31-2)9-11-19/h4-13,21H,14-15H2,1-3H3.
What are the key properties of methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18612831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).