2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid

C15H22N2O3S — CID 62843727

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NC1CCCc2sccc21)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-2-3-5-12(14(18)19)17-15(20)16-11-6-4-7-13-10(11)8-9-21-13/h8-9,11-12H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyIEHURMRTWCQSIB-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.07
Rot. Bonds6

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid

2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid (PubChem CID 62843727) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
PubChem CID62843727
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NC1CCCc2sccc21)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-2-3-5-12(14(18)19)17-15(20)16-11-6-4-7-13-10(11)8-9-21-13/h8-9,11-12H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyIEHURMRTWCQSIB-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 79815207
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
CID 127888126
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659
N-(3-methylbutan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62840306
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
N-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62841242
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid
CID 103249503

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid (CID 62843727) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid is CCCCC(NC(=O)NC1CCCc2sccc21)C(=O)O.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid?
The InChIKey is IEHURMRTWCQSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-3-5-12(14(18)19)17-15(20)16-11-6-4-7-13-10(11)8-9-21-13/h8-9,11-12H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid?
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 62843727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).