butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate

C18H20O2S — CID 57187003

IUPACbutyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate
SMILESCCCCOC(=O)C1C=C(c2cccs2)C2=C1C=CCC2
InChIInChI=1S/C18H20O2S/c1-2-3-10-20-18(19)16-12-15(17-9-6-11-21-17)13-7-4-5-8-14(13)16/h5-6,8-9,11-12,16H,2-4,7,10H2,1H3
InChIKeyYPJFPMNTJUPXHV-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.75
Rot. Bonds5

About butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate

butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate (PubChem CID 57187003) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate
PubChem CID57187003
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Namebutyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate
SMILESCCCCOC(=O)C1C=C(c2cccs2)C2=C1C=CCC2
InChIInChI=1S/C18H20O2S/c1-2-3-10-20-18(19)16-12-15(17-9-6-11-21-17)13-7-4-5-8-14(13)16/h5-6,8-9,11-12,16H,2-4,7,10H2,1H3
InChIKeyYPJFPMNTJUPXHV-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate?
The IUPAC name of butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate (CID 57187003) is butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate is CCCCOC(=O)C1C=C(c2cccs2)C2=C1C=CCC2.
What is the InChIKey of butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate?
The InChIKey is YPJFPMNTJUPXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-2-3-10-20-18(19)16-12-15(17-9-6-11-21-17)13-7-4-5-8-14(13)16/h5-6,8-9,11-12,16H,2-4,7,10H2,1H3.
What are the key properties of butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate?
butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate has a molecular weight of 300.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 57187003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).