2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide

C26H27NO2S — CID 139693192

IUPAC2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc2cc(C(=O)c3ccc4c(c3)C(C)(C)CCS4)ccc2c1
InChIInChI=1S/C26H27NO2S/c1-4-27-24(28)14-17-5-6-19-15-20(8-7-18(19)13-17)25(29)21-9-10-23-22(16-21)26(2,3)11-12-30-23/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,28)
InChIKeyUHTCXWZCJRHBNQ-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.52
Rot. Bonds5

About 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide

2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide (PubChem CID 139693192) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide
PubChem CID139693192
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC Name2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc2cc(C(=O)c3ccc4c(c3)C(C)(C)CCS4)ccc2c1
InChIInChI=1S/C26H27NO2S/c1-4-27-24(28)14-17-5-6-19-15-20(8-7-18(19)13-17)25(29)21-9-10-23-22(16-21)26(2,3)11-12-30-23/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,28)
InChIKeyUHTCXWZCJRHBNQ-UHFFFAOYSA-N
XLogP5.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide (CID 139693192) is 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide is CCNC(=O)Cc1ccc2cc(C(=O)c3ccc4c(c3)C(C)(C)CCS4)ccc2c1.
What is the InChIKey of 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide?
The InChIKey is UHTCXWZCJRHBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-4-27-24(28)14-17-5-6-19-15-20(8-7-18(19)13-17)25(29)21-9-10-23-22(16-21)26(2,3)11-12-30-23/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide?
2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide has a molecular weight of 417.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-dimethyl-2,3-dihydrothiochromene-6-carbonyl)naphthalen-2-yl]-N-ethylacetamide is sourced from PubChem (CID 139693192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).