dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C24H29N3O6S — CID 30807707

IUPACdimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCN2CCCN(C(=O)c3ccccc3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C24H29N3O6S/c1-16-19(23(30)32-2)21(34-20(16)24(31)33-3)25-18(28)10-13-26-11-7-12-27(15-14-26)22(29)17-8-5-4-6-9-17/h4-6,8-9H,7,10-15H2,1-3H3,(H,25,28)
InChIKeySZTKTROANCEPME-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.81
Rot. Bonds7

About dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 30807707) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID30807707
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Namedimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCN2CCCN(C(=O)c3ccccc3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C24H29N3O6S/c1-16-19(23(30)32-2)21(34-20(16)24(31)33-3)25-18(28)10-13-26-11-7-12-27(15-14-26)22(29)17-8-5-4-6-9-17/h4-6,8-9H,7,10-15H2,1-3H3,(H,25,28)
InChIKeySZTKTROANCEPME-UHFFFAOYSA-N
XLogP2.81
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694131
methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55552889
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7605872
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22198360
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 30807707) is dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CCN2CCCN(C(=O)c3ccccc3)CC2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SZTKTROANCEPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-19(23(30)32-2)21(34-20(16)24(31)33-3)25-18(28)10-13-26-11-7-12-27(15-14-26)22(29)17-8-5-4-6-9-17/h4-6,8-9H,7,10-15H2,1-3H3,(H,25,28).
What are the key properties of dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 487.58 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 30807707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).