[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C17H13Cl2NO4S — CID 8761731

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H13Cl2NO4S/c1-20(8-11-3-2-6-23-11)14(21)9-24-17(22)16-15(19)12-5-4-10(18)7-13(12)25-16/h2-7H,8-9H2,1H3
InChIKeyNLHCQTDWSCULHW-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.62
Rot. Bonds5

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 8761731) has the molecular formula C17H13Cl2NO4S and a molecular weight of 398.27 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID8761731
Molecular FormulaC17H13Cl2NO4S
Molecular Weight398.27 g/mol
Exact Mass396.99
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H13Cl2NO4S/c1-20(8-11-3-2-6-23-11)14(21)9-24-17(22)16-15(19)12-5-4-10(18)7-13(12)25-16/h2-7H,8-9H2,1H3
InChIKeyNLHCQTDWSCULHW-UHFFFAOYSA-N
XLogP4.62
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 31864106
2-(2,5-dichlorophenoxy)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 84601511
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
3-chloro-N-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 35182108
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291017
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23938359
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3515601
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 46516862
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344

Frequently Asked Questions

What is the IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 8761731) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CN(Cc1ccco1)C(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is NLHCQTDWSCULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO4S/c1-20(8-11-3-2-6-23-11)14(21)9-24-17(22)16-15(19)12-5-4-10(18)7-13(12)25-16/h2-7H,8-9H2,1H3.
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 398.27 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).