[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H21Cl2N3O5S — CID 2112555

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CCCC3)cc1
InChIInChI=1S/C24H21Cl2N3O5S/c1-33-15-8-6-13(7-9-15)22(31)29-23-20(16-4-2-3-5-18(16)35-23)24(32)34-12-19(30)28-21-17(26)10-14(25)11-27-21/h6-11H,2-5,12H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyKQKPRSLVTHNKHI-UHFFFAOYSA-N
MW534.42 g/mol
LogP5.39
Rot. Bonds7

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2112555) has the molecular formula C24H21Cl2N3O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2112555
Molecular FormulaC24H21Cl2N3O5S
Molecular Weight534.42 g/mol
Exact Mass533.06
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CCCC3)cc1
InChIInChI=1S/C24H21Cl2N3O5S/c1-33-15-8-6-13(7-9-15)22(31)29-23-20(16-4-2-3-5-18(16)35-23)24(32)34-12-19(30)28-21-17(26)10-14(25)11-27-21/h6-11H,2-5,12H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyKQKPRSLVTHNKHI-UHFFFAOYSA-N
XLogP5.39
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2112491
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
ethyl 2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508735
methyl 2-[[2-(4-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 978706
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943709
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2694722
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2112555) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)CCCC3)cc1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KQKPRSLVTHNKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S/c1-33-15-8-6-13(7-9-15)22(31)29-23-20(16-4-2-3-5-18(16)35-23)24(32)34-12-19(30)28-21-17(26)10-14(25)11-27-21/h6-11H,2-5,12H2,1H3,(H,29,31)(H,27,28,30).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 534.42 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2112555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).