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

C18H16N4OS2 — CID 7457025

IUPAC(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C18H16N4OS2/c1-10-15(12-6-3-4-7-13(12)19-10)16(23)11(2)25-18-20-17(21-22-18)14-8-5-9-24-14/h3-9,11,19H,1-2H3,(H,20,21,22)/t11-/m0/s1
InChIKeyBATNOXOVLRQUJW-NSHDSACASA-N
MW368.49 g/mol
LogP4.69
Rot. Bonds5

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

(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7457025) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7457025
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C18H16N4OS2/c1-10-15(12-6-3-4-7-13(12)19-10)16(23)11(2)25-18-20-17(21-22-18)14-8-5-9-24-14/h3-9,11,19H,1-2H3,(H,20,21,22)/t11-/m0/s1
InChIKeyBATNOXOVLRQUJW-NSHDSACASA-N
XLogP4.69
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16607527
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7600434
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7266216
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 17408787
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135739724
(2S)-N-(phenylcarbamoyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41323944
N-benzyl-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42968926

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7457025) is (2S)-1-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is BATNOXOVLRQUJW-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-10-15(12-6-3-4-7-13(12)19-10)16(23)11(2)25-18-20-17(21-22-18)14-8-5-9-24-14/h3-9,11,19H,1-2H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 368.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7457025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).