[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

C14H13ClN2O3S — CID 4784328

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H13ClN2O3S/c1-8-5-6-21-12(8)14(19)20-9(2)13(18)17-11-4-3-10(15)7-16-11/h3-7,9H,1-2H3,(H,16,17,18)
InChIKeyFBPUHONPFNZFBF-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.29
Rot. Bonds4

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (PubChem CID 4784328) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
PubChem CID4784328
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H13ClN2O3S/c1-8-5-6-21-12(8)14(19)20-9(2)13(18)17-11-4-3-10(15)7-16-11/h3-7,9H,1-2H3,(H,16,17,18)
InChIKeyFBPUHONPFNZFBF-UHFFFAOYSA-N
XLogP3.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate (CID 4784328) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
The InChIKey is FBPUHONPFNZFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8-5-6-21-12(8)14(19)20-9(2)13(18)17-11-4-3-10(15)7-16-11/h3-7,9H,1-2H3,(H,16,17,18).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4784328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).