2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide

C17H25NO4S2 — CID 52507892

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S2/c1-11-6-13-14(7-17(2,3)8-15(13)22-11)18-16(19)9-23-12-4-5-24(20,21)10-12/h6,12,14H,4-5,7-10H2,1-3H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyCAGKXSDLPMWLBS-TZMCWYRMSA-N
MW371.52 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide (PubChem CID 52507892) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide
PubChem CID52507892
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide
SMILESCc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25NO4S2/c1-11-6-13-14(7-17(2,3)8-15(13)22-11)18-16(19)9-23-12-4-5-24(20,21)10-12/h6,12,14H,4-5,7-10H2,1-3H3,(H,18,19)/t12-,14-/m1/s1
InChIKeyCAGKXSDLPMWLBS-TZMCWYRMSA-N
XLogP2.64
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
5-amino-4-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 82013757
(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
CID 94118955
(2R)-2-methylsulfonyl-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
CID 94004654
2-(4-acetylphenoxy)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 55782492
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114631231
3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 55844841
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9210774

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide (CID 52507892) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide is Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)CS[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide?
The InChIKey is CAGKXSDLPMWLBS-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-11-6-13-14(7-17(2,3)8-15(13)22-11)18-16(19)9-23-12-4-5-24(20,21)10-12/h6,12,14H,4-5,7-10H2,1-3H3,(H,18,19)/t12-,14-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide has a molecular weight of 371.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide is sourced from PubChem (CID 52507892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).