benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate

C28H27NO4S — CID 66870691

IUPACbenzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1.O=C(O)c1ccccc1
InChIInChI=1S/C21H21NO2S.C7H6O2/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19;8-7(9)6-4-2-1-3-5-6/h6-7,9-10,13-14H,4,11-12H2,1-3H3;1-5H,(H,8,9)
InChIKeyPCFJJWFFIOHIGQ-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.82
Rot. Bonds3

About benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate

benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 66870691) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
PubChem CID66870691
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Namebenzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1.O=C(O)c1ccccc1
InChIInChI=1S/C21H21NO2S.C7H6O2/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19;8-7(9)6-4-2-1-3-5-6/h6-7,9-10,13-14H,4,11-12H2,1-3H3;1-5H,(H,8,9)
InChIKeyPCFJJWFFIOHIGQ-UHFFFAOYSA-N
XLogP5.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate (CID 66870691) is benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is PCFJJWFFIOHIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S.C7H6O2/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19;8-7(9)6-4-2-1-3-5-6/h6-7,9-10,13-14H,4,11-12H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate?
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 473.59 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 66870691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).