methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H18N4O3S2 — CID 2159396

IUPACmethyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1
InChIInChI=1S/C18H18N4O3S2/c1-12-5-3-6-13(9-12)22-15(10-19-17(24)14-7-4-8-26-14)20-21-18(22)27-11-16(23)25-2/h3-9H,10-11H2,1-2H3,(H,19,24)
InChIKeyAFJLFGGWZPDPFK-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159396) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159396
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Namemethyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1
InChIInChI=1S/C18H18N4O3S2/c1-12-5-3-6-13(9-12)22-15(10-19-17(24)14-7-4-8-26-14)20-21-18(22)27-11-16(23)25-2/h3-9H,10-11H2,1-2H3,(H,19,24)
InChIKeyAFJLFGGWZPDPFK-UHFFFAOYSA-N
XLogP2.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159396) is methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1.
What is the InChIKey of methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AFJLFGGWZPDPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-12-5-3-6-13(9-12)22-15(10-19-17(24)14-7-4-8-26-14)20-21-18(22)27-11-16(23)25-2/h3-9H,10-11H2,1-2H3,(H,19,24).
What are the key properties of methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 402.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-methylphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).