dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium

C25H27N2O3S+ — CID 2469873

IUPACdibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C25H26N2O3S/c1-30-25(29)23-20-13-8-14-21(20)31-24(23)26-22(28)17-27(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3,(H,26,28)/p+1
InChIKeyKYGOSDMHTDJFRH-UHFFFAOYSA-O
MW435.57 g/mol
LogP3.25
Rot. Bonds8

About dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium

dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 2469873) has the molecular formula C25H27N2O3S+ and a molecular weight of 435.57 g/mol. Its IUPAC name is dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namedibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID2469873
Molecular FormulaC25H27N2O3S+
Molecular Weight435.57 g/mol
Exact Mass435.17
IUPAC Namedibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)sc2c1CCC2
InChIInChI=1S/C25H26N2O3S/c1-30-25(29)23-20-13-8-14-21(20)31-24(23)26-22(28)17-27(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3,(H,26,28)/p+1
InChIKeyKYGOSDMHTDJFRH-UHFFFAOYSA-O
XLogP3.25
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2559998
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8828675
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium (CID 2469873) is dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium is COC(=O)c1c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)sc2c1CCC2.
What is the InChIKey of dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is KYGOSDMHTDJFRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O3S/c1-30-25(29)23-20-13-8-14-21(20)31-24(23)26-22(28)17-27(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3,(H,26,28)/p+1.
What are the key properties of dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium?
dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 435.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 2469873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).