methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

C18H14ClN3O3S2 — CID 57329013

IUPACmethyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccnc1-c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3S2/c1-25-18(24)16-13(6-9-26-16)22-14(23)10-27-17-15(20-7-8-21-17)11-4-2-3-5-12(11)19/h2-9H,10H2,1H3,(H,22,23)
InChIKeyJUOWGWGNXKORSS-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.38
Rot. Bonds6

About methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 57329013) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID57329013
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC Namemethyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccnc1-c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3S2/c1-25-18(24)16-13(6-9-26-16)22-14(23)10-27-17-15(20-7-8-21-17)11-4-2-3-5-12(11)19/h2-9H,10H2,1H3,(H,22,23)
InChIKeyJUOWGWGNXKORSS-UHFFFAOYSA-N
XLogP4.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 57329013) is methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nccnc1-c1ccccc1Cl.
What is the InChIKey of methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is JUOWGWGNXKORSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c1-25-18(24)16-13(6-9-26-16)22-14(23)10-27-17-15(20-7-8-21-17)11-4-2-3-5-12(11)19/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 419.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 57329013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).