methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C25H32N4O4S — CID 22199796

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C25H32N4O4S/c1-18-21(25(32)33-4)23(34-22(18)24(31)27(2)3)26-20(30)17-29-15-13-28(14-16-29)12-8-11-19-9-6-5-7-10-19/h5-11H,12-17H2,1-4H3,(H,26,30)/b11-8+
InChIKeyYSTWWZWVVPHTSU-DHZHZOJOSA-N
MW484.62 g/mol
LogP2.81
Rot. Bonds8

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22199796) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22199796
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C25H32N4O4S/c1-18-21(25(32)33-4)23(34-22(18)24(31)27(2)3)26-20(30)17-29-15-13-28(14-16-29)12-8-11-19-9-6-5-7-10-19/h5-11H,12-17H2,1-4H3,(H,26,30)/b11-8+
InChIKeyYSTWWZWVVPHTSU-DHZHZOJOSA-N
XLogP2.81
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22198360
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
methyl 4-ethyl-5-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199783
methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22198458
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199805
methyl 4-(4-fluorophenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 6278450
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
N-[2-(dimethylamino)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108994619
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22199796) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YSTWWZWVVPHTSU-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-18-21(25(32)33-4)23(34-22(18)24(31)27(2)3)26-20(30)17-29-15-13-28(14-16-29)12-8-11-19-9-6-5-7-10-19/h5-11H,12-17H2,1-4H3,(H,26,30)/b11-8+.
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22199796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).