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

C17H14N4O2S2 — CID 27829947

IUPAC(3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)CSc3n[nH]c(-c4cccs4)n3)cc21
InChIInChI=1S/C17H14N4O2S2/c1-9-11-7-10(4-5-12(11)18-16(9)23)13(22)8-25-17-19-15(20-21-17)14-3-2-6-24-14/h2-7,9H,8H2,1H3,(H,18,23)(H,19,20,21)/t9-/m0/s1
InChIKeyKBIGTUWRIALFOU-VIFPVBQESA-N
MW370.46 g/mol
LogP3.56
Rot. Bonds5

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

(3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (PubChem CID 27829947) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
PubChem CID27829947
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name(3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)CSc3n[nH]c(-c4cccs4)n3)cc21
InChIInChI=1S/C17H14N4O2S2/c1-9-11-7-10(4-5-12(11)18-16(9)23)13(22)8-25-17-19-15(20-21-17)14-3-2-6-24-14/h2-7,9H,8H2,1H3,(H,18,23)(H,19,20,21)/t9-/m0/s1
InChIKeyKBIGTUWRIALFOU-VIFPVBQESA-N
XLogP3.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
1-(3-bromophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361663
1-(3-chloro-4-methoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7488029
N-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 2464859
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
3-methyl-5-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)-1,3-dihydroindol-2-one
CID 17476712
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
1-(1H-pyrrol-2-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361289
(3R)-5-[2-(4-fluorophenyl)sulfanylacetyl]-3-methyl-1,3-dihydroindol-2-one
CID 8886329
(3R)-5-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
CID 51469334
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7857257
1-(2,6-dimethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5221955

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one (CID 27829947) is (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3n[nH]c(-c4cccs4)n3)cc21.
What is the InChIKey of (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
The InChIKey is KBIGTUWRIALFOU-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-9-11-7-10(4-5-12(11)18-16(9)23)13(22)8-25-17-19-15(20-21-17)14-3-2-6-24-14/h2-7,9H,8H2,1H3,(H,18,23)(H,19,20,21)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one?
(3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one has a molecular weight of 370.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 27829947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).