ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H29N3O4S+2 — CID 7673641

IUPACethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C21H27N3O4S/c1-2-28-21(27)19-17(16-6-4-3-5-7-16)15-29-20(19)22-18(26)14-24-10-8-23(9-11-24)12-13-25/h3-7,15,25H,2,8-14H2,1H3,(H,22,26)/p+2
InChIKeyGRWUBPLVNCWNKR-UHFFFAOYSA-P
MW419.55 g/mol
LogP-0.69
Rot. Bonds8

About ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 7673641) has the molecular formula C21H29N3O4S+2 and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID7673641
Molecular FormulaC21H29N3O4S+2
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C21H27N3O4S/c1-2-28-21(27)19-17(16-6-4-3-5-7-16)15-29-20(19)22-18(26)14-24-10-8-23(9-11-24)12-13-25/h3-7,15,25H,2,8-14H2,1H3,(H,22,26)/p+2
InChIKeyGRWUBPLVNCWNKR-UHFFFAOYSA-P
XLogP-0.69
TPSA84.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012314
ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4292457
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8717414
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 7673641) is ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+]1CC[NH+](CCO)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is GRWUBPLVNCWNKR-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N3O4S/c1-2-28-21(27)19-17(16-6-4-3-5-7-16)15-29-20(19)22-18(26)14-24-10-8-23(9-11-24)12-13-25/h3-7,15,25H,2,8-14H2,1H3,(H,22,26)/p+2.
What are the key properties of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of -0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 7673641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).