[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C22H14ClNO3S — CID 19225549

IUPAC[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H14ClNO3S/c23-19-17-8-4-5-9-18(17)28-20(19)22(26)27-16-12-10-14(11-13-16)21(25)24-15-6-2-1-3-7-15/h1-13H,(H,24,25)
InChIKeyUDVYWDDASDLZAD-UHFFFAOYSA-N
MW407.88 g/mol
LogP6.03
Rot. Bonds4

About [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19225549) has the molecular formula C22H14ClNO3S and a molecular weight of 407.88 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19225549
Molecular FormulaC22H14ClNO3S
Molecular Weight407.88 g/mol
Exact Mass407.04
IUPAC Name[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H14ClNO3S/c23-19-17-8-4-5-9-18(17)28-20(19)22(26)27-16-12-10-14(11-13-16)21(25)24-15-6-2-1-3-7-15/h1-13H,(H,24,25)
InChIKeyUDVYWDDASDLZAD-UHFFFAOYSA-N
XLogP6.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2800046
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19225549) is [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(Nc1ccccc1)c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is UDVYWDDASDLZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO3S/c23-19-17-8-4-5-9-18(17)28-20(19)22(26)27-16-12-10-14(11-13-16)21(25)24-15-6-2-1-3-7-15/h1-13H,(H,24,25).
What are the key properties of [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).