benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium

C20H25N2O3S+ — CID 3535873

IUPACbenzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H24N2O3S/c1-2-25-20(24)18-15-10-6-7-11-16(15)26-19(18)22-17(23)13-21-12-14-8-4-3-5-9-14/h3-5,8-9,21H,2,6-7,10-13H2,1H3,(H,22,23)/p+1
InChIKeyABGRNVMBHOBVQT-UHFFFAOYSA-O
MW373.50 g/mol
LogP2.51
Rot. Bonds7

About benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium

benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 3535873) has the molecular formula C20H25N2O3S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namebenzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID3535873
Molecular FormulaC20H25N2O3S+
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Namebenzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]Cc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C20H24N2O3S/c1-2-25-20(24)18-15-10-6-7-11-16(15)26-19(18)22-17(23)13-21-12-14-8-4-3-5-9-14/h3-5,8-9,21H,2,6-7,10-13H2,1H3,(H,22,23)/p+1
InChIKeyABGRNVMBHOBVQT-UHFFFAOYSA-O
XLogP2.51
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-[(2-methyl-1H-indol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2153532
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium (CID 3535873) is benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1c(NC(=O)C[NH2+]Cc2ccccc2)sc2c1CCCC2.
What is the InChIKey of benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is ABGRNVMBHOBVQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O3S/c1-2-25-20(24)18-15-10-6-7-11-16(15)26-19(18)22-17(23)13-21-12-14-8-4-3-5-9-14/h3-5,8-9,21H,2,6-7,10-13H2,1H3,(H,22,23)/p+1.
What are the key properties of benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium?
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 373.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 3535873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).