methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H20N2O3S — CID 61254585

IUPACmethyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(N)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C14H20N2O3S/c1-3-9(15)12(17)16-13-11(14(18)19-2)8-6-4-5-7-10(8)20-13/h9H,3-7,15H2,1-2H3,(H,16,17)
InChIKeyPOKDCFBMXICRPF-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 61254585) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID61254585
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(N)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C14H20N2O3S/c1-3-9(15)12(17)16-13-11(14(18)19-2)8-6-4-5-7-10(8)20-13/h9H,3-7,15H2,1-2H3,(H,16,17)
InChIKeyPOKDCFBMXICRPF-UHFFFAOYSA-N
XLogP2.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-amino-4-methoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 62475946
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-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305462
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
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
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
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
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073336

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 61254585) is methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(N)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is POKDCFBMXICRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-9(15)12(17)16-13-11(14(18)19-2)8-6-4-5-7-10(8)20-13/h9H,3-7,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 61254585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).