3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid

C17H16O3S — CID 76918920

IUPAC3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(COc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H16O3S/c18-17(19)7-4-12-8-16(21-11-12)10-20-15-6-5-13-2-1-3-14(13)9-15/h4-9,11H,1-3,10H2,(H,18,19)
InChIKeyABUXNSGVZHTDST-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.91
Rot. Bonds5

About 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918920) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76918920
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(COc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H16O3S/c18-17(19)7-4-12-8-16(21-11-12)10-20-15-6-5-13-2-1-3-14(13)9-15/h4-9,11H,1-3,10H2,(H,18,19)
InChIKeyABUXNSGVZHTDST-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76996239
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)but-2-enoic acid
CID 62344099
3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918836
(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enoic acid
CID 155168329
3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918916
3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918833
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76929532
3-[5-[(4-methoxyphenyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76919013
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid (CID 76918920) is 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(COc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ABUXNSGVZHTDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c18-17(19)7-4-12-8-16(21-11-12)10-20-15-6-5-13-2-1-3-14(13)9-15/h4-9,11H,1-3,10H2,(H,18,19).
What are the key properties of 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 300.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).