[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium

C18H26N3O4S+ — CID 9053084

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)CC(=O)NC2CC2)sc2c1CCC2
InChIInChI=1S/C18H25N3O4S/c1-3-25-18(24)16-12-5-4-6-13(12)26-17(16)20-15(23)10-21(2)9-14(22)19-11-7-8-11/h11H,3-10H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyBOETXEXIKBBWLV-UHFFFAOYSA-O
MW380.49 g/mol
LogP0.15
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 9053084) has the molecular formula C18H26N3O4S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID9053084
Molecular FormulaC18H26N3O4S+
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)CC(=O)NC2CC2)sc2c1CCC2
InChIInChI=1S/C18H25N3O4S/c1-3-25-18(24)16-12-5-4-6-13(12)26-17(16)20-15(23)10-21(2)9-14(22)19-11-7-8-11/h11H,3-10H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyBOETXEXIKBBWLV-UHFFFAOYSA-O
XLogP0.15
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dipropylazanium
CID 7124916
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049579
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium (CID 9053084) is [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium is CCOC(=O)c1c(NC(=O)C[NH+](C)CC(=O)NC2CC2)sc2c1CCC2.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is BOETXEXIKBBWLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N3O4S/c1-3-25-18(24)16-12-5-4-6-13(12)26-17(16)20-15(23)10-21(2)9-14(22)19-11-7-8-11/h11H,3-10H2,1-2H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 380.49 g/mol, XLogP of 0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9053084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).