2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid

C14H18N2O4S — CID 107434920

IUPAC2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCC1CCc2sc(C(=O)N(CC(N)=O)CC(=O)O)cc2C1
InChIInChI=1S/C14H18N2O4S/c1-8-2-3-10-9(4-8)5-11(21-10)14(20)16(6-12(15)17)7-13(18)19/h5,8H,2-4,6-7H2,1H3,(H2,15,17)(H,18,19)
InChIKeyOHKSFAJKIAYZEW-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.88
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 107434920) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID107434920
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCC1CCc2sc(C(=O)N(CC(N)=O)CC(=O)O)cc2C1
InChIInChI=1S/C14H18N2O4S/c1-8-2-3-10-9(4-8)5-11(21-10)14(20)16(6-12(15)17)7-13(18)19/h5,8H,2-4,6-7H2,1H3,(H2,15,17)(H,18,19)
InChIKeyOHKSFAJKIAYZEW-UHFFFAOYSA-N
XLogP0.88
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 60827591
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
N-(2-hydroxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655141
2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62818112
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
CID 6485363
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46420836
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55311211
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 107434920) is 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid is CC1CCc2sc(C(=O)N(CC(N)=O)CC(=O)O)cc2C1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is OHKSFAJKIAYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-8-2-3-10-9(4-8)5-11(21-10)14(20)16(6-12(15)17)7-13(18)19/h5,8H,2-4,6-7H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 107434920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).