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

C16H23NO3S — CID 60827591

IUPAC2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C16H23NO3S/c1-4-11(3)17(9-15(18)19)16(20)14-8-12-7-10(2)5-6-13(12)21-14/h8,10-11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBVEMKRVRPDKEAM-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.20
Rot. Bonds5

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

2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 60827591) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID60827591
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C16H23NO3S/c1-4-11(3)17(9-15(18)19)16(20)14-8-12-7-10(2)5-6-13(12)21-14/h8,10-11H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBVEMKRVRPDKEAM-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 107434920
N-(2-hydroxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655141
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
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
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
(5R)-5-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9227743
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
2-[butan-2-yl-(5-methyl-4-propylthiophene-2-carbonyl)amino]acetic acid
CID 60827755

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 60827591) is 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is BVEMKRVRPDKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-11(3)17(9-15(18)19)16(20)14-8-12-7-10(2)5-6-13(12)21-14/h8,10-11H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 309.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60827591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).