2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H21N3O3S — CID 28866161

IUPAC2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCN1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)[O-])CCC3)CC1
InChIInChI=1S/C15H21N3O3S/c1-17-5-7-18(8-6-17)9-12(19)16-14-13(15(20)21)10-3-2-4-11(10)22-14/h2-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyYNESFGHVEIDKND-UHFFFAOYSA-N
MW323.42 g/mol
LogP-1.63
Rot. Bonds4

About 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 28866161) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID28866161
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCN1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)[O-])CCC3)CC1
InChIInChI=1S/C15H21N3O3S/c1-17-5-7-18(8-6-17)9-12(19)16-14-13(15(20)21)10-3-2-4-11(10)22-14/h2-9H2,1H3,(H,16,19)(H,20,21)
InChIKeyYNESFGHVEIDKND-UHFFFAOYSA-N
XLogP-1.63
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28865796
2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3680344
2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6988717
2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2685095
ethyl 2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3524869
2-(2-ethylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2080991
2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2400490
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 41209589
methyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8547331

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 28866161) is 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CN1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)[O-])CCC3)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YNESFGHVEIDKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-17-5-7-18(8-6-17)9-12(19)16-14-13(15(20)21)10-3-2-4-11(10)22-14/h2-9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 323.42 g/mol, XLogP of -1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 28866161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).