(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid

C12H7NO3S — CID 145445194

IUPAC(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc2ccc(O)cc2s1)C(=O)O
InChIInChI=1S/C12H7NO3S/c13-6-8(12(15)16)4-10-3-7-1-2-9(14)5-11(7)17-10/h1-5,14H,(H,15,16)/b8-4+
InChIKeyAUUIHIFXDONBDT-XBXARRHUSA-N
MW245.26 g/mol
LogP2.60
Rot. Bonds2

About (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid

(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid (PubChem CID 145445194) has the molecular formula C12H7NO3S and a molecular weight of 245.26 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid
PubChem CID145445194
Molecular FormulaC12H7NO3S
Molecular Weight245.26 g/mol
Exact Mass245.01
IUPAC Name(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc2ccc(O)cc2s1)C(=O)O
InChIInChI=1S/C12H7NO3S/c13-6-8(12(15)16)4-10-3-7-1-2-9(14)5-11(7)17-10/h1-5,14H,(H,15,16)/b8-4+
InChIKeyAUUIHIFXDONBDT-XBXARRHUSA-N
XLogP2.60
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 153392966
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(Z)-2-cyano-3-[5-(furan-2-yl)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 177492561
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 102837950
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate
CID 139314944
N-(6-hydroxy-1-benzothiophen-2-yl)acetamide
CID 157022042
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
CID 43170000
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
CID 158719602

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid (CID 145445194) is (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid is N#C/C(=C\c1cc2ccc(O)cc2s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid?
The InChIKey is AUUIHIFXDONBDT-XBXARRHUSA-N. The full InChI is InChI=1S/C12H7NO3S/c13-6-8(12(15)16)4-10-3-7-1-2-9(14)5-11(7)17-10/h1-5,14H,(H,15,16)/b8-4+.
What are the key properties of (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid?
(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid has a molecular weight of 245.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 145445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).