ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate

C26H31NO2S — CID 22903863

IUPACethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCCc1cc2c(cc1C#Cc1ccc(C(=O)OCC)cn1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C26H31NO2S/c1-7-9-18-15-23-22(25(3,4)17-26(5,6)30-23)14-19(18)10-12-21-13-11-20(16-27-21)24(28)29-8-2/h11,13-16H,7-9,17H2,1-6H3
InChIKeyQBCQJVVYKZWMLJ-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.16
Rot. Bonds4

About ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate

ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 22903863) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
PubChem CID22903863
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Nameethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCCc1cc2c(cc1C#Cc1ccc(C(=O)OCC)cn1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C26H31NO2S/c1-7-9-18-15-23-22(25(3,4)17-26(5,6)30-23)14-19(18)10-12-21-13-11-20(16-27-21)24(28)29-8-2/h11,13-16H,7-9,17H2,1-6H3
InChIKeyQBCQJVVYKZWMLJ-UHFFFAOYSA-N
XLogP6.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.16
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 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate (CID 22903863) is ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate is CCCc1cc2c(cc1C#Cc1ccc(C(=O)OCC)cn1)C(C)(C)CC(C)(C)S2.
What is the InChIKey of ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is QBCQJVVYKZWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-7-9-18-15-23-22(25(3,4)17-26(5,6)30-23)14-19(18)10-12-21-13-11-20(16-27-21)24(28)29-8-2/h11,13-16H,7-9,17H2,1-6H3.
What are the key properties of ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 22903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).