ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C14H15ClN2O3S — CID 4962060

IUPACethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CCl
InChIInChI=1S/C14H15ClN2O3S/c1-4-20-14(19)12-11(17-9(18)6-15)10-7(2)5-8(3)16-13(10)21-12/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyUQNQPTLBUPYUBL-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.27
Rot. Bonds4

About ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 4962060) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID4962060
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Nameethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CCl
InChIInChI=1S/C14H15ClN2O3S/c1-4-20-14(19)12-11(17-9(18)6-15)10-7(2)5-8(3)16-13(10)21-12/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyUQNQPTLBUPYUBL-UHFFFAOYSA-N
XLogP3.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908753
ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 2373730
ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 40952135
ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 38908845
ethyl 3-(diacetylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 740873
ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 121040906
ethyl 3-[[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 121043248
2-oxopropyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908746
N-[2-benzoyl-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-2-chloroacetamide
CID 16761636
N-(3,4-dimethylphenyl)-4,6-dimethyl-3-(3-methylbutanoylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 142762735
ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
CID 15474680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 4962060) is ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CCl.
What is the InChIKey of ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UQNQPTLBUPYUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-4-20-14(19)12-11(17-9(18)6-15)10-7(2)5-8(3)16-13(10)21-12/h5H,4,6H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 326.81 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 4962060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).