2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid

C15H22N2O3S — CID 103802838

IUPAC2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H22N2O3S/c1-16(2)7-8-17(9-14(18)19)15(20)12-10-21-13-6-4-3-5-11(12)13/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyLMHQXPKDUWRWAK-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.72
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid (PubChem CID 103802838) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid
PubChem CID103802838
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H22N2O3S/c1-16(2)7-8-17(9-14(18)19)15(20)12-10-21-13-6-4-3-5-11(12)13/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyLMHQXPKDUWRWAK-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802824
N-(2-hydroxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55060823
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131914496
2-[2-(dimethylamino)ethyl-[4-(hydroxymethyl)benzoyl]amino]acetic acid
CID 107423647
2-[2-(dimethylamino)ethyl-(pyrimidine-5-carbonyl)amino]acetic acid
CID 107423918
N-methyl-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262629
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 86782777
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24982328
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
N-[2-(dibutylamino)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881885

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid (CID 103802838) is 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)c1csc2c1CCCC2.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid?
The InChIKey is LMHQXPKDUWRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-16(2)7-8-17(9-14(18)19)15(20)12-10-21-13-6-4-3-5-11(12)13/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 103802838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).