3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid

C13H14N2O4S — CID 106110264

IUPAC3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1ccc2sccc2c1)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-19-10(12(16)17)7-14-13(18)15-9-2-3-11-8(6-9)4-5-20-11/h2-6,10H,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyBYSCTOXLVLKSHU-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.12
Rot. Bonds5

About 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid

3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid (PubChem CID 106110264) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
PubChem CID106110264
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1ccc2sccc2c1)C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-19-10(12(16)17)7-14-13(18)15-9-2-3-11-8(6-9)4-5-20-11/h2-6,10H,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyBYSCTOXLVLKSHU-UHFFFAOYSA-N
XLogP2.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid
CID 65453593
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
3-[(3-carbamoylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110662
3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
CID 106109697
methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
CID 2423033
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110636
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
CID 103252347
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
(2S)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 61179447
(E)-N-(1-benzothiophen-5-yl)-3-phenylprop-2-enamide
CID 2423036

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid (CID 106110264) is 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid is COC(CNC(=O)Nc1ccc2sccc2c1)C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid?
The InChIKey is BYSCTOXLVLKSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-10(12(16)17)7-14-13(18)15-9-2-3-11-8(6-9)4-5-20-11/h2-6,10H,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid?
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 106110264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).