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

C15H22N2O3S — CID 79815207

IUPAC2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)(NC(=O)NC1CCCc2sccc21)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-3-15(4-2,13(18)19)17-14(20)16-11-6-5-7-12-10(11)8-9-21-12/h8-9,11H,3-7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyWZKXMLBDQJLJHR-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.07
Rot. Bonds5

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

2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid (PubChem CID 79815207) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
PubChem CID79815207
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)(NC(=O)NC1CCCc2sccc21)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-3-15(4-2,13(18)19)17-14(20)16-11-6-5-7-12-10(11)8-9-21-12/h8-9,11H,3-7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyWZKXMLBDQJLJHR-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
CID 62843727
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002
(2S)-2-amino-3,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butanamide
CID 62844565
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid
CID 103249503
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
2-amino-3,3,3-trifluoro-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 79812112
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid (CID 79815207) is 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid is CCC(CC)(NC(=O)NC1CCCc2sccc21)C(=O)O.
What is the InChIKey of 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
The InChIKey is WZKXMLBDQJLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-15(4-2,13(18)19)17-14(20)16-11-6-5-7-12-10(11)8-9-21-12/h8-9,11H,3-7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid?
2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 79815207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).