ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

About ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 2404792) has the molecular formula C16H24ClN2O3S+ and a molecular weight of 359.90 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID	2404792
Molecular Formula	C16H24ClN2O3S+
Molecular Weight	359.90 g/mol
Exact Mass	359.12
IUPAC Name	ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILES	CCOC(=O)c1c(NC(=O)CCl)sc2c1CC(C)(C)[NH2+]C2(C)C
InChI	InChI=1S/C16H23ClN2O3S/c1-6-22-14(21)11-9-7-15(2,3)19-16(4,5)12(9)23-13(11)18-10(20)8-17/h19H,6-8H2,1-5H3,(H,18,20)/p+1
InChIKey	WMOIQBLMYOUIEH-UHFFFAOYSA-O
XLogP	2.24
TPSA	72.01 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.90
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 2404792) is ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)CCl)sc2c1CC(C)(C)[NH2+]C2(C)C.

What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The InChIKey is WMOIQBLMYOUIEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23ClN2O3S/c1-6-22-14(21)11-9-7-15(2,3)19-16(4,5)12(9)23-13(11)18-10(20)8-17/h19H,6-8H2,1-5H3,(H,18,20)/p+1.

What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 359.90 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chloroacetyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 2404792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).