(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C18H18N4OS2 — CID 7857164

IUPAC(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C18H18N4OS2/c1-11-10-13-6-3-4-7-14(13)22(11)17(23)12(2)25-18-19-16(20-21-18)15-8-5-9-24-15/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t11-,12-/m0/s1
InChIKeyGYNVQZSFBBAOHH-RYUDHWBXSA-N
MW370.50 g/mol
LogP3.99
Rot. Bonds4

About (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7857164) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7857164
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C18H18N4OS2/c1-11-10-13-6-3-4-7-14(13)22(11)17(23)12(2)25-18-19-16(20-21-18)15-8-5-9-24-15/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t11-,12-/m0/s1
InChIKeyGYNVQZSFBBAOHH-RYUDHWBXSA-N
XLogP3.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857161
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857194
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-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7272661
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 42972217
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
CID 97024890
(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-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097603
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-quinolin-2-ylsulfanylpropan-1-one
CID 7754971

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7857164) is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is GYNVQZSFBBAOHH-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-11-10-13-6-3-4-7-14(13)22(11)17(23)12(2)25-18-19-16(20-21-18)15-8-5-9-24-15/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 370.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 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-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7857164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).