1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

C21H26N2O2S3 — CID 2820399

IUPAC1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H26N2O2S3/c1-20(2,3)15(25)11-27-19-22-8-7-13(23-19)17-12-9-21(4,5)10-14(24)16(12)18(26-6)28-17/h7-8H,9-11H2,1-6H3
InChIKeyHTTUDTPGCNQEIZ-UHFFFAOYSA-N
MW434.65 g/mol
LogP5.79
Rot. Bonds5

About 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820399) has the molecular formula C21H26N2O2S3 and a molecular weight of 434.65 g/mol. Its IUPAC name is 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820399
Molecular FormulaC21H26N2O2S3
Molecular Weight434.65 g/mol
Exact Mass434.12
IUPAC Name1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H26N2O2S3/c1-20(2,3)15(25)11-27-19-22-8-7-13(23-19)17-12-9-21(4,5)10-14(24)16(12)18(26-6)28-17/h7-8H,9-11H2,1-6H3
InChIKeyHTTUDTPGCNQEIZ-UHFFFAOYSA-N
XLogP5.79
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820399) is 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(-c2ccnc(SCC(=O)C(C)(C)C)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is HTTUDTPGCNQEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S3/c1-20(2,3)15(25)11-27-19-22-8-7-13(23-19)17-12-9-21(4,5)10-14(24)16(12)18(26-6)28-17/h7-8H,9-11H2,1-6H3.
What are the key properties of 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 434.65 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidin-4-yl]-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).