diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate

C19H29N3O5S — CID 1115164

IUPACdiethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCN2CCN(C)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H29N3O5S/c1-5-26-18(24)15-13(3)16(19(25)27-6-2)28-17(15)20-14(23)7-8-22-11-9-21(4)10-12-22/h5-12H2,1-4H3,(H,20,23)
InChIKeyREHCVGCBRGSYMC-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.99
Rot. Bonds8

About diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 1115164) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
PubChem CID1115164
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namediethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCN2CCN(C)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H29N3O5S/c1-5-26-18(24)15-13(3)16(19(25)27-6-2)28-17(15)20-14(23)7-8-22-11-9-21(4)10-12-22/h5-12H2,1-4H3,(H,20,23)
InChIKeyREHCVGCBRGSYMC-UHFFFAOYSA-N
XLogP1.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno(2,3-c)pyridine-3,6-dicarboxylate
CID 2794740
N-propyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68909935
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate
CID 207319
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
ethyl 2-[(cyclopropylcarbonyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 935678
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
3-Amino-5-methyl-4-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2-thiophenecarboxylic acid ethyl ester
CID 658837
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate (CID 1115164) is diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCN2CCN(C)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is REHCVGCBRGSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-5-26-18(24)15-13(3)16(19(25)27-6-2)28-17(15)20-14(23)7-8-22-11-9-21(4)10-12-22/h5-12H2,1-4H3,(H,20,23).
What are the key properties of diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1115164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).