ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate

C21H21NO2S — CID 87839831

IUPACethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate
SMILESC#Cc1ccnc(-c2ccc3c(c2)C(C)(C)CCS3)c1C(=O)OCC
InChIInChI=1S/C21H21NO2S/c1-5-14-9-11-22-19(18(14)20(23)24-6-2)15-7-8-17-16(13-15)21(3,4)10-12-25-17/h1,7-9,11,13H,6,10,12H2,2-4H3
InChIKeyPORZRIBHBAXFKO-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.68
Rot. Bonds3

About ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate

ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate (PubChem CID 87839831) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate
PubChem CID87839831
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Nameethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate
SMILESC#Cc1ccnc(-c2ccc3c(c2)C(C)(C)CCS3)c1C(=O)OCC
InChIInChI=1S/C21H21NO2S/c1-5-14-9-11-22-19(18(14)20(23)24-6-2)15-7-8-17-16(13-15)21(3,4)10-12-25-17/h1,7-9,11,13H,6,10,12H2,2-4H3
InChIKeyPORZRIBHBAXFKO-UHFFFAOYSA-N
XLogP4.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.68
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-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate (CID 87839831) is ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate is C#Cc1ccnc(-c2ccc3c(c2)C(C)(C)CCS3)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate?
The InChIKey is PORZRIBHBAXFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-5-14-9-11-22-19(18(14)20(23)24-6-2)15-7-8-17-16(13-15)21(3,4)10-12-25-17/h1,7-9,11,13H,6,10,12H2,2-4H3.
What are the key properties of ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate?
ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-4-ethynylpyridine-3-carboxylate is sourced from PubChem (CID 87839831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).