2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C15H18N2O3S — CID 2531901

IUPAC2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CN[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S/c1-11-8-12-4-2-3-5-14(12)17(11)15(18)9-16-13-6-7-21(19,20)10-13/h2-7,11,13,16H,8-10H2,1H3/t11-,13+/m0/s1
InChIKeySZUWOVFFWVTLJS-WCQYABFASA-N
MW306.39 g/mol
LogP0.86
Rot. Bonds3

About 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 2531901) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID2531901
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)CN[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S/c1-11-8-12-4-2-3-5-14(12)17(11)15(18)9-16-13-6-7-21(19,20)10-13/h2-7,11,13,16H,8-10H2,1H3/t11-,13+/m0/s1
InChIKeySZUWOVFFWVTLJS-WCQYABFASA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]azanium
CID 2531903
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
4-fluoro-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzamide
CID 113001078
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(prop-2-ynylamino)ethanone
CID 78912909
2-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 99608447
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8598292
3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
3-(cyclopropylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 54924918
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-(2-acetylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9103764
2-(2-tert-butylanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 109008215

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 2531901) is 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@H]1Cc2ccccc2N1C(=O)CN[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is SZUWOVFFWVTLJS-WCQYABFASA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11-8-12-4-2-3-5-14(12)17(11)15(18)9-16-13-6-7-21(19,20)10-13/h2-7,11,13,16H,8-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 306.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 2531901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).