1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone

C19H18N2OS — CID 157266034

IUPAC1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone
SMILESCC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C19H18N2OS/c1-13(22)17-12-20-15(11-21-17)6-4-14-5-7-18-16(10-14)19(2,3)8-9-23-18/h5,7,10-12H,8-9H2,1-3H3
InChIKeyDQWWAYSYLMBZCD-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.85
Rot. Bonds1

About 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone

1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone (PubChem CID 157266034) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone
PubChem CID157266034
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone
SMILESCC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1
InChIInChI=1S/C19H18N2OS/c1-13(22)17-12-20-15(11-21-17)6-4-14-5-7-18-16(10-14)19(2,3)8-9-23-18/h5,7,10-12H,8-9H2,1-3H3
InChIKeyDQWWAYSYLMBZCD-UHFFFAOYSA-N
XLogP3.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(4,4-Diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
CID 18322159
2-[6-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
CID 18961746
Ethyl 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
CID 18961786
2-[5-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
CID 19975537
Ethyl 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
CID 53684430
Ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetate
CID 53775683
5-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]pyrazine-2-carboxylic acid
CID 70476907
5-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]pyrazine-2-carboxylic acid
CID 70476909
Ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 130417692
Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 130417693
5-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylic acid
CID 130417702
Ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone (CID 157266034) is 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone is CC(=O)c1cnc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cn1.
What is the InChIKey of 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone?
The InChIKey is DQWWAYSYLMBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13(22)17-12-20-15(11-21-17)6-4-14-5-7-18-16(10-14)19(2,3)8-9-23-18/h5,7,10-12H,8-9H2,1-3H3.
What are the key properties of 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone?
1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone has a molecular weight of 322.43 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanone is sourced from PubChem (CID 157266034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).