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

C16H21NO3S — CID 81369479

IUPAC1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC1CCc2sc(C(=O)NCC3(C(=O)O)CCC3)cc2C1
InChIInChI=1S/C16H21NO3S/c1-10-3-4-12-11(7-10)8-13(21-12)14(18)17-9-16(15(19)20)5-2-6-16/h8,10H,2-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyHQKLVFVDWKLKHI-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.86
Rot. Bonds4

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

1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369479) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369479
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC1CCc2sc(C(=O)NCC3(C(=O)O)CCC3)cc2C1
InChIInChI=1S/C16H21NO3S/c1-10-3-4-12-11(7-10)8-13(21-12)14(18)17-9-16(15(19)20)5-2-6-16/h8,10H,2-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyHQKLVFVDWKLKHI-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic 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

4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541597
2-[1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
CID 79844441
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210
N-[1-(aminomethyl)cyclopentyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119565437
N-[(2-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64927534
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876
N-[(4-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106123904
N-(2-cyclopropyl-2-hydroxyethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63294082
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81369479) is 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is CC1CCc2sc(C(=O)NCC3(C(=O)O)CCC3)cc2C1.
What is the InChIKey of 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HQKLVFVDWKLKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-3-4-12-11(7-10)8-13(21-12)14(18)17-9-16(15(19)20)5-2-6-16/h8,10H,2-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).