methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H25N2O4S+ — CID 7274397

IUPACmethyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)[NH+]2CCOCC2)sc2c1CCC2
InChIInChI=1S/C21H24N2O4S/c1-26-21(25)17-15-8-5-9-16(15)28-20(17)22-19(24)18(14-6-3-2-4-7-14)23-10-12-27-13-11-23/h2-4,6-7,18H,5,8-13H2,1H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyOBXQHWVANUDJHN-SFHVURJKSA-O
MW401.51 g/mol
LogP1.62
Rot. Bonds5

About methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 7274397) has the molecular formula C21H25N2O4S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID7274397
Molecular FormulaC21H25N2O4S+
Molecular Weight401.51 g/mol
Exact Mass401.15
IUPAC Namemethyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](c2ccccc2)[NH+]2CCOCC2)sc2c1CCC2
InChIInChI=1S/C21H24N2O4S/c1-26-21(25)17-15-8-5-9-16(15)28-20(17)22-19(24)18(14-6-3-2-4-7-14)23-10-12-27-13-11-23/h2-4,6-7,18H,5,8-13H2,1H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyOBXQHWVANUDJHN-SFHVURJKSA-O
XLogP1.62
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17073331
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
methyl 2-[2-(2-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931887
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958470
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073336
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 7274397) is methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@H](c2ccccc2)[NH+]2CCOCC2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is OBXQHWVANUDJHN-SFHVURJKSA-O. The full InChI is InChI=1S/C21H24N2O4S/c1-26-21(25)17-15-8-5-9-16(15)28-20(17)22-19(24)18(14-6-3-2-4-7-14)23-10-12-27-13-11-23/h2-4,6-7,18H,5,8-13H2,1H3,(H,22,24)/p+1/t18-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-morpholin-4-ium-4-yl-2-phenylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 7274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).