ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate

C22H26N2O2S — CID 145364677

IUPACethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
SMILESCC.CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C20H20N2O2S.C2H6/c1-4-24-19(23)17-13-21-15(12-22-17)7-5-14-6-8-18-16(11-14)20(2,3)9-10-25-18;1-2/h6,8,11-13H,4,9-10H2,1-3H3;1-2H3
InChIKeySJZNCUSOCXKOMT-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.85
Rot. Bonds2

About ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate

ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate (PubChem CID 145364677) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
PubChem CID145364677
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Nameethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
SMILESCC.CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C20H20N2O2S.C2H6/c1-4-24-19(23)17-13-21-15(12-22-17)7-5-14-6-8-18-16(11-14)20(2,3)9-10-25-18;1-2/h6,8,11-13H,4,9-10H2,1-3H3;1-2H3
InChIKeySJZNCUSOCXKOMT-UHFFFAOYSA-N
XLogP4.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone
CID 157266034
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 160629861
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
CID 15229191
ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 158812094
2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 19975549
2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
CID 18961746
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
The IUPAC name of ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate (CID 145364677) is ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
The canonical SMILES for ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate is CC.CCOC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1.
What is the InChIKey of ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
The InChIKey is SJZNCUSOCXKOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S.C2H6/c1-4-24-19(23)17-13-21-15(12-22-17)7-5-14-6-8-18-16(11-14)20(2,3)9-10-25-18;1-2/h6,8,11-13H,4,9-10H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate has a molecular weight of 382.53 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate is sourced from PubChem (CID 145364677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).