propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C13H19NO2S — CID 82056907

IUPACpropyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(N)sc2c1C(C)CCC2
InChIInChI=1S/C13H19NO2S/c1-3-7-16-13(15)11-10-8(2)5-4-6-9(10)17-12(11)14/h8H,3-7,14H2,1-2H3
InChIKeyKISIRQUUTPDKDO-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.34
Rot. Bonds3

About propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 82056907) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID82056907
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namepropyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(N)sc2c1C(C)CCC2
InChIInChI=1S/C13H19NO2S/c1-3-7-16-13(15)11-10-8(2)5-4-6-9(10)17-12(11)14/h8H,3-7,14H2,1-2H3
InChIKeyKISIRQUUTPDKDO-UHFFFAOYSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 735029
1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 65355129
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
ethyl 4-methyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215302
propyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 68909741
4-[(3-ethoxycarbonyl-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3836150
ethyl 2-(4-aminobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034032
ethyl 2-(4-chlorobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215166
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 735176
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5091205
ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate
CID 70457189

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 82056907) is propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(N)sc2c1C(C)CCC2.
What is the InChIKey of propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KISIRQUUTPDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-7-16-13(15)11-10-8(2)5-4-6-9(10)17-12(11)14/h8H,3-7,14H2,1-2H3.
What are the key properties of propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 82056907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).