3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid

C13H13NO3S — CID 134316634

IUPAC3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid
SMILESCCOC(=CNc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H13NO3S/c1-2-17-11(13(15)16)7-14-10-8-18-12-6-4-3-5-9(10)12/h3-8,14H,2H2,1H3,(H,15,16)
InChIKeyNVLHQDNEZOTWLJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.28
Rot. Bonds5

About 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid

3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid (PubChem CID 134316634) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid
PubChem CID134316634
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid
SMILESCCOC(=CNc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H13NO3S/c1-2-17-11(13(15)16)7-14-10-8-18-12-6-4-3-5-9(10)12/h3-8,14H,2H2,1H3,(H,15,16)
InChIKeyNVLHQDNEZOTWLJ-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
ethyl (E,2S,3R)-5-(1-benzothiophen-3-yl)-2,3-dihydroxypent-4-enoate
CID 176649625
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163961
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
2-(1-benzothiophen-3-ylamino)benzoic acid
CID 125468623
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
ethyl 4-(1-benzothiophen-3-ylmethylamino)butanoate
CID 64578346

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid (CID 134316634) is 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid is CCOC(=CNc1csc2ccccc12)C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid?
The InChIKey is NVLHQDNEZOTWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-17-11(13(15)16)7-14-10-8-18-12-6-4-3-5-9(10)12/h3-8,14H,2H2,1H3,(H,15,16).
What are the key properties of 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid?
3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid has a molecular weight of 263.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylamino)-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 134316634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).