cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

C17H16ClNO3S — CID 3000930

IUPACcyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1
InChIInChI=1S/C17H16ClNO3S/c1-10-13(6-7-21-10)16(23)19-12-4-5-15(18)14(8-12)17(20)22-9-11-2-3-11/h4-8,11H,2-3,9H2,1H3,(H,19,23)
InChIKeyJFOJNMXPPYADJW-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.60
Rot. Bonds5

About cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000930) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namecyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000930
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namecyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1
InChIInChI=1S/C17H16ClNO3S/c1-10-13(6-7-21-10)16(23)19-12-4-5-15(18)14(8-12)17(20)22-9-11-2-3-11/h4-8,11H,2-3,9H2,1H3,(H,19,23)
InChIKeyJFOJNMXPPYADJW-UHFFFAOYSA-N
XLogP4.60
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000930) is cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1.
What is the InChIKey of cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is JFOJNMXPPYADJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-10-13(6-7-21-10)16(23)19-12-4-5-15(18)14(8-12)17(20)22-9-11-2-3-11/h4-8,11H,2-3,9H2,1H3,(H,19,23).
What are the key properties of cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 349.84 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).