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

C14H19NO3S — CID 55029054

IUPAC2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H19NO3S/c1-9(2)15(8-13(16)17)14(18)12-7-10-5-3-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyAWDAMMRGAFEDDF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.56
Rot. Bonds4

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

2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 55029054) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID55029054
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H19NO3S/c1-9(2)15(8-13(16)17)14(18)12-7-10-5-3-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyAWDAMMRGAFEDDF-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 60826411
4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
N-(2-cyanoethyl)-N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54996784
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802824
N-(2-chloroethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63398216
N-(1-aminopropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119584997
2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 119203319
N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 80670550
2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 60827591
2-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990322
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 55029054) is 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is AWDAMMRGAFEDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)15(8-13(16)17)14(18)12-7-10-5-3-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 55029054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).