3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid

C12H14N2O3S — CID 122002704

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NC1CSc2ccccc21
InChIInChI=1S/C12H14N2O3S/c15-11(16)5-6-13-12(17)14-9-7-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,15,16)(H2,13,14,17)
InChIKeyHORHLPCCABYWMX-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.61
Rot. Bonds4

About 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid

3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid (PubChem CID 122002704) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid
PubChem CID122002704
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NC1CSc2ccccc21
InChIInChI=1S/C12H14N2O3S/c15-11(16)5-6-13-12(17)14-9-7-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,15,16)(H2,13,14,17)
InChIKeyHORHLPCCABYWMX-UHFFFAOYSA-N
XLogP1.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122012971
2-(2,3-dihydro-1-benzothiophen-3-ylamino)ethanol
CID 81302336
3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)propanoic acid
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4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
3-(2,3-dihydro-1-benzothiophen-3-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 81300721
3-[(2-oxo-1-phenylpiperidin-3-yl)carbamoylamino]propanoic acid
CID 122002288
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 94021234
3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
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CID 51935191
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 51935223
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
CID 79212244

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid (CID 122002704) is 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)NC1CSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid?
The InChIKey is HORHLPCCABYWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11(16)5-6-13-12(17)14-9-7-18-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid?
3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 122002704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).