tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate

C18H20ClNO2S3 — CID 3000933

IUPACtert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate
SMILESCc1sccc1C(=S)Nc1ccc(Cl)c(SCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H20ClNO2S3/c1-11-13(7-8-24-11)17(23)20-12-5-6-14(19)15(9-12)25-10-16(21)22-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKeyIAOZRZGJROUMBU-UHFFFAOYSA-N
MW414.02 g/mol
LogP5.93
Rot. Bonds5

About tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate

tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate (PubChem CID 3000933) has the molecular formula C18H20ClNO2S3 and a molecular weight of 414.02 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate
PubChem CID3000933
Molecular FormulaC18H20ClNO2S3
Molecular Weight414.02 g/mol
Exact Mass413.03
IUPAC Nametert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate
SMILESCc1sccc1C(=S)Nc1ccc(Cl)c(SCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H20ClNO2S3/c1-11-13(7-8-24-11)17(23)20-12-5-6-14(19)15(9-12)25-10-16(21)22-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKeyIAOZRZGJROUMBU-UHFFFAOYSA-N
XLogP5.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.02
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate (CID 3000933) is tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate is Cc1sccc1C(=S)Nc1ccc(Cl)c(SCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate?
The InChIKey is IAOZRZGJROUMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S3/c1-11-13(7-8-24-11)17(23)20-12-5-6-14(19)15(9-12)25-10-16(21)22-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate?
tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate has a molecular weight of 414.02 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate is sourced from PubChem (CID 3000933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).