ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C14H20ClN3O3S — CID 46202160

IUPACethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCCCl)sc2c1CCN(C)C2
InChIInChI=1S/C14H20ClN3O3S/c1-3-21-13(19)11-9-4-7-18(2)8-10(9)22-12(11)17-14(20)16-6-5-15/h3-8H2,1-2H3,(H2,16,17,20)
InChIKeyZZBQNCHMTGRGEK-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 46202160) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID46202160
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Nameethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCCCl)sc2c1CCN(C)C2
InChIInChI=1S/C14H20ClN3O3S/c1-3-21-13(19)11-9-4-7-18(2)8-10(9)22-12(11)17-14(20)16-6-5-15/h3-8H2,1-2H3,(H2,16,17,20)
InChIKeyZZBQNCHMTGRGEK-UHFFFAOYSA-N
XLogP2.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-2-(methylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 134113577
ethyl 2-(2-chloroethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23259556
ethyl 2-[(2,4-dichlorobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973245
ethyl 6-methyl-2-(naphthalene-1-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3712663
ethyl 6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3712667
ethyl 2-[(4-ethoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973287
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5146460
ethyl 2-[(4-cyanobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973280
ethyl 6-methyl-2-(9H-xanthene-9-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950171
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 84560422
ethyl 2-[(3,5-dichloro-4-propoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18848720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 46202160) is ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)NCCCl)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZZBQNCHMTGRGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-3-21-13(19)11-9-4-7-18(2)8-10(9)22-12(11)17-14(20)16-6-5-15/h3-8H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 345.85 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 46202160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).