2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid

C14H18N2O3S — CID 79211932

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-14(2,12(17)18)16-13(19)15-8-10-7-9-5-3-4-6-11(9)20-10/h3-6,10H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQAUJQGCIWBCPAG-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.87
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid

2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 79211932) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid
PubChem CID79211932
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-14(2,12(17)18)16-13(19)15-8-10-7-9-5-3-4-6-11(9)20-10/h3-6,10H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQAUJQGCIWBCPAG-UHFFFAOYSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 79212476
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
CID 79214063
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
CID 106188620

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid (CID 79211932) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid is CC(C)(NC(=O)NCC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is QAUJQGCIWBCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2,12(17)18)16-13(19)15-8-10-7-9-5-3-4-6-11(9)20-10/h3-6,10H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79211932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).