3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid

C16H21NO3S — CID 86782777

IUPAC3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1csc2c1CCCC2)C1CC1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10(16(19)20)8-17(11-6-7-11)15(18)13-9-21-14-5-3-2-4-12(13)14/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyBYEHJMUBUHCAGA-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.95
Rot. Bonds5

About 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid

3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 86782777) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID86782777
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1csc2c1CCCC2)C1CC1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10(16(19)20)8-17(11-6-7-11)15(18)13-9-21-14-5-3-2-4-12(13)14/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyBYEHJMUBUHCAGA-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55060823
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)pentanoic acid
CID 104682041
3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 120535256
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 120689446
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid
CID 120977103
(2S)-3-[cyclopropyl-(2-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 95540234
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
N-(2-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6622965
2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
CID 130815448

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid (CID 86782777) is 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)c1csc2c1CCCC2)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is BYEHJMUBUHCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(16(19)20)8-17(11-6-7-11)15(18)13-9-21-14-5-3-2-4-12(13)14/h9-11H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 307.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 86782777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).