[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

C20H16Cl2N2O5S — CID 2422069

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)NC(=O)NCc3ccccc3)sc2c1Cl
InChIInChI=1S/C20H16Cl2N2O5S/c1-28-13-8-7-12-15(21)18(30-17(12)16(13)22)19(26)29-10-14(25)24-20(27)23-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,23,24,25,27)
InChIKeyDXJXCAYDIUMBBL-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.40
Rot. Bonds6

About [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 2422069) has the molecular formula C20H16Cl2N2O5S and a molecular weight of 467.33 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID2422069
Molecular FormulaC20H16Cl2N2O5S
Molecular Weight467.33 g/mol
Exact Mass466.02
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)OCC(=O)NC(=O)NCc3ccccc3)sc2c1Cl
InChIInChI=1S/C20H16Cl2N2O5S/c1-28-13-8-7-12-15(21)18(30-17(12)16(13)22)19(26)29-10-14(25)24-20(27)23-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,23,24,25,27)
InChIKeyDXJXCAYDIUMBBL-UHFFFAOYSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(butylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 2647431
[2-(benzylcarbamoylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2122372
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
3,7-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1246927
(2-oxo-2-piperidin-1-ylethyl) 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3978047
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4986147
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485082
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498868
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495798
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2092965

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 2422069) is [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)OCC(=O)NC(=O)NCc3ccccc3)sc2c1Cl.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is DXJXCAYDIUMBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S/c1-28-13-8-7-12-15(21)18(30-17(12)16(13)22)19(26)29-10-14(25)24-20(27)23-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H2,23,24,25,27).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 467.33 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2422069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).