methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C14H20N2O4S — CID 62475946

IUPACmethyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOCCC(N)C(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C14H20N2O4S/c1-19-7-6-9(15)12(17)16-13-11(14(18)20-2)8-4-3-5-10(8)21-13/h9H,3-7,15H2,1-2H3,(H,16,17)
InChIKeyNLLAKSCZXKMWJT-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.33
Rot. Bonds6

About methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 62475946) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID62475946
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOCCC(N)C(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIInChI=1S/C14H20N2O4S/c1-19-7-6-9(15)12(17)16-13-11(14(18)20-2)8-4-3-5-10(8)21-13/h9H,3-7,15H2,1-2H3,(H,16,17)
InChIKeyNLLAKSCZXKMWJT-UHFFFAOYSA-N
XLogP1.33
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 61254585
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
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-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[(2-propan-2-yloxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 115609864
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
methyl 2-[[2-[bis(2-methoxyethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43031216
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-(3-methoxypropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652128
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 62475946) is methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COCCC(N)C(=O)Nc1sc2c(c1C(=O)OC)CCC2.
What is the InChIKey of methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is NLLAKSCZXKMWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-19-7-6-9(15)12(17)16-13-11(14(18)20-2)8-4-3-5-10(8)21-13/h9H,3-7,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 62475946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).