[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

C24H18ClNO5S — CID 19225805

IUPAC[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)c2ccc(OC(=O)c3sc4ccc(OC)cc4c3Cl)cc2)cc1
InChIInChI=1S/C24H18ClNO5S/c1-29-16-9-5-15(6-10-16)26-23(27)14-3-7-17(8-4-14)31-24(28)22-21(25)19-13-18(30-2)11-12-20(19)32-22/h3-13H,1-2H3,(H,26,27)
InChIKeyVPFCFULALSCKTL-UHFFFAOYSA-N
MW467.93 g/mol
LogP6.04
Rot. Bonds6

About [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate

[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 19225805) has the molecular formula C24H18ClNO5S and a molecular weight of 467.93 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
PubChem CID19225805
Molecular FormulaC24H18ClNO5S
Molecular Weight467.93 g/mol
Exact Mass467.06
IUPAC Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)c2ccc(OC(=O)c3sc4ccc(OC)cc4c3Cl)cc2)cc1
InChIInChI=1S/C24H18ClNO5S/c1-29-16-9-5-15(6-10-16)26-23(27)14-3-7-17(8-4-14)31-24(28)22-21(25)19-13-18(30-2)11-12-20(19)32-22/h3-13H,1-2H3,(H,26,27)
InChIKeyVPFCFULALSCKTL-UHFFFAOYSA-N
XLogP6.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4135162
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate (CID 19225805) is [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is COc1ccc(NC(=O)c2ccc(OC(=O)c3sc4ccc(OC)cc4c3Cl)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is VPFCFULALSCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO5S/c1-29-16-9-5-15(6-10-16)26-23(27)14-3-7-17(8-4-14)31-24(28)22-21(25)19-13-18(30-2)11-12-20(19)32-22/h3-13H,1-2H3,(H,26,27).
What are the key properties of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate?
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 467.93 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19225805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).