N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide

C21H19Cl2N3O3S — CID 30490845

IUPACN-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(N2CCOCC2)c1
InChIInChI=1S/C21H19Cl2N3O3S/c1-12(27)24-14-3-5-16(17(11-14)26-6-8-29-9-7-26)25-21(28)20-19(23)15-4-2-13(22)10-18(15)30-20/h2-5,10-11H,6-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyOIKWZNKAEUPZQE-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.26
Rot. Bonds4

About N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide

N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 30490845) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID30490845
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC NameN-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(N2CCOCC2)c1
InChIInChI=1S/C21H19Cl2N3O3S/c1-12(27)24-14-3-5-16(17(11-14)26-6-8-29-9-7-26)25-21(28)20-19(23)15-4-2-13(22)10-18(15)30-20/h2-5,10-11H,6-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyOIKWZNKAEUPZQE-UHFFFAOYSA-N
XLogP5.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2004246
3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4032854
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643
3,6-dichloro-N-(2-fluoro-4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 2214579
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
N-(3-amino-4-morpholin-4-ylphenyl)acetamide
CID 42560587

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 30490845) is N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide is CC(=O)Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(N2CCOCC2)c1.
What is the InChIKey of N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is OIKWZNKAEUPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-12(27)24-14-3-5-16(17(11-14)26-6-8-29-9-7-26)25-21(28)20-19(23)15-4-2-13(22)10-18(15)30-20/h2-5,10-11H,6-9H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30490845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).