methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate

C14H17N5O6S6 — CID 3370703

IUPACmethyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate
SMILESCOC(=O)CSC(=S)Nc1nnc(NC(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC
InChIInChI=1S/C14H17N5O6S6/c1-7(20)25-6-31-13(27)16-11-18-17-10(15-12(26)29-4-8(21)23-2)19(11)14(28)30-5-9(22)24-3/h4-6H2,1-3H3,(H,15,17,26)(H,16,18,27)
InChIKeyUVFBJHQYFXCMHA-UHFFFAOYSA-N
MW543.72 g/mol
LogP1.87
Rot. Bonds8

About methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate

methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate (PubChem CID 3370703) has the molecular formula C14H17N5O6S6 and a molecular weight of 543.72 g/mol. Its IUPAC name is methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate
PubChem CID3370703
Molecular FormulaC14H17N5O6S6
Molecular Weight543.72 g/mol
Exact Mass542.95
IUPAC Namemethyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate
SMILESCOC(=O)CSC(=S)Nc1nnc(NC(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC
InChIInChI=1S/C14H17N5O6S6/c1-7(20)25-6-31-13(27)16-11-18-17-10(15-12(26)29-4-8(21)23-2)19(11)14(28)30-5-9(22)24-3/h4-6H2,1-3H3,(H,15,17,26)(H,16,18,27)
InChIKeyUVFBJHQYFXCMHA-UHFFFAOYSA-N
XLogP1.87
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate (CID 3370703) is methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate is COC(=O)CSC(=S)Nc1nnc(NC(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC.
What is the InChIKey of methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate?
The InChIKey is UVFBJHQYFXCMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O6S6/c1-7(20)25-6-31-13(27)16-11-18-17-10(15-12(26)29-4-8(21)23-2)19(11)14(28)30-5-9(22)24-3/h4-6H2,1-3H3,(H,15,17,26)(H,16,18,27).
What are the key properties of methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate?
methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate has a molecular weight of 543.72 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(acetyloxymethylsulfanylcarbothioylamino)-4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate is sourced from PubChem (CID 3370703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).