[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate

C25H21Cl2N3O6S — CID 166324859

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2O)sc2c1CCCC2
InChIInChI=1S/C25H21Cl2N3O6S/c26-16-8-5-12(9-17(16)27)23(34)29-13-6-7-14(18(31)10-13)25(35)36-11-20(32)30-24-21(22(28)33)15-3-1-2-4-19(15)37-24/h5-10,31H,1-4,11H2,(H2,28,33)(H,29,34)(H,30,32)
InChIKeyBBWHCASALALKDW-UHFFFAOYSA-N
MW562.43 g/mol
LogP4.79
Rot. Bonds7

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate (PubChem CID 166324859) has the molecular formula C25H21Cl2N3O6S and a molecular weight of 562.43 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
PubChem CID166324859
Molecular FormulaC25H21Cl2N3O6S
Molecular Weight562.43 g/mol
Exact Mass561.05
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2O)sc2c1CCCC2
InChIInChI=1S/C25H21Cl2N3O6S/c26-16-8-5-12(9-17(16)27)23(34)29-13-6-7-14(18(31)10-13)25(35)36-11-20(32)30-24-21(22(28)33)15-3-1-2-4-19(15)37-24/h5-10,31H,1-4,11H2,(H2,28,33)(H,29,34)(H,30,32)
InChIKeyBBWHCASALALKDW-UHFFFAOYSA-N
XLogP4.79
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3898620
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2443421
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8958555
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3985067
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524858
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956
2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859093
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate (CID 166324859) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate is NC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2O)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate?
The InChIKey is BBWHCASALALKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6S/c26-16-8-5-12(9-17(16)27)23(34)29-13-6-7-14(18(31)10-13)25(35)36-11-20(32)30-24-21(22(28)33)15-3-1-2-4-19(15)37-24/h5-10,31H,1-4,11H2,(H2,28,33)(H,29,34)(H,30,32).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate has a molecular weight of 562.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 166324859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).