(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

C14H15N3OS2 — CID 2097603

IUPAC(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nncs1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C14H15N3OS2/c1-9-7-11-5-3-4-6-12(11)17(9)13(18)10(2)20-14-16-15-8-19-14/h3-6,8-10H,7H2,1-2H3/t9-,10-/m0/s1
InChIKeyTWGIJTVTOVQQTI-UWVGGRQHSA-N
MW305.43 g/mol
LogP3.00
Rot. Bonds3

About (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (PubChem CID 2097603) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
PubChem CID2097603
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nncs1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C14H15N3OS2/c1-9-7-11-5-3-4-6-12(11)17(9)13(18)10(2)20-14-16-15-8-19-14/h3-6,8-10H,7H2,1-2H3/t9-,10-/m0/s1
InChIKeyTWGIJTVTOVQQTI-UWVGGRQHSA-N
XLogP3.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097604
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
CID 97024890
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 7365402
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 42972217
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7262996
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 43008196
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7795898
ethyl 2-[2-[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8605817
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-quinolin-2-ylsulfanylpropan-1-one
CID 7754971
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927691
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40927689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (CID 2097603) is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is C[C@H](Sc1nncs1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is TWGIJTVTOVQQTI-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-9-7-11-5-3-4-6-12(11)17(9)13(18)10(2)20-14-16-15-8-19-14/h3-6,8-10H,7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 305.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 2097603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).