ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate

C26H32O3S — CID 67712008

IUPACethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)S3)o1
InChIInChI=1S/C26H32O3S/c1-7-9-20(24(27)28-8-2)22-14-13-19(29-22)12-10-18-11-15-23-21(16-18)25(3,4)17-26(5,6)30-23/h11,13-16,20H,7-9,17H2,1-6H3
InChIKeyBPBVFSJVPSVBCY-UHFFFAOYSA-N
MW424.61 g/mol
LogP6.68
Rot. Bonds5

About ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate

ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate (PubChem CID 67712008) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate
PubChem CID67712008
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Nameethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)S3)o1
InChIInChI=1S/C26H32O3S/c1-7-9-20(24(27)28-8-2)22-14-13-19(29-22)12-10-18-11-15-23-21(16-18)25(3,4)17-26(5,6)30-23/h11,13-16,20H,7-9,17H2,1-6H3
InChIKeyBPBVFSJVPSVBCY-UHFFFAOYSA-N
XLogP6.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate?
The IUPAC name of ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate (CID 67712008) is ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate.
What is the SMILES notation for ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate?
The canonical SMILES for ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate is CCCC(C(=O)OCC)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)S3)o1.
What is the InChIKey of ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate?
The InChIKey is BPBVFSJVPSVBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3S/c1-7-9-20(24(27)28-8-2)22-14-13-19(29-22)12-10-18-11-15-23-21(16-18)25(3,4)17-26(5,6)30-23/h11,13-16,20H,7-9,17H2,1-6H3.
What are the key properties of ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate?
ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate has a molecular weight of 424.61 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]furan-2-yl]pentanoate is sourced from PubChem (CID 67712008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).