6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C20H19N3O2S2 — CID 7360205

IUPAC6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(Cc4cccs4)n3C)c2cc1C
InChIInChI=1S/C20H19N3O2S2/c1-12-7-16-14(9-19(24)25-17(16)8-13(12)2)11-27-20-22-21-18(23(20)3)10-15-5-4-6-26-15/h4-9H,10-11H2,1-3H3
InChIKeyIEJWZHGPQGWFNN-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.48
Rot. Bonds5

About 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7360205) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID7360205
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(Cc4cccs4)n3C)c2cc1C
InChIInChI=1S/C20H19N3O2S2/c1-12-7-16-14(9-19(24)25-17(16)8-13(12)2)11-27-20-22-21-18(23(20)3)10-15-5-4-6-26-15/h4-9H,10-11H2,1-3H3
InChIKeyIEJWZHGPQGWFNN-UHFFFAOYSA-N
XLogP4.48
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one with MolForge

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Related Compounds

7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 96568410
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2633803
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 7360205) is 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(Cc4cccs4)n3C)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is IEJWZHGPQGWFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-12-7-16-14(9-19(24)25-17(16)8-13(12)2)11-27-20-22-21-18(23(20)3)10-15-5-4-6-26-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 397.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7360205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).