3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide

C19H13Cl3N2O4S — CID 11059772

IUPAC3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(C2C(Cl)C(=O)N2NC(=O)c2sc3ccc(Cl)cc3c2Cl)ccc1O
InChIInChI=1S/C19H13Cl3N2O4S/c1-28-12-6-8(2-4-11(12)25)16-15(22)19(27)24(16)23-18(26)17-14(21)10-7-9(20)3-5-13(10)29-17/h2-7,15-16,25H,1H3,(H,23,26)
InChIKeyRAZATMREHQFCGX-UHFFFAOYSA-N
MW471.75 g/mol
LogP4.76
Rot. Bonds4

About 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide

3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11059772) has the molecular formula C19H13Cl3N2O4S and a molecular weight of 471.75 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide
PubChem CID11059772
Molecular FormulaC19H13Cl3N2O4S
Molecular Weight471.75 g/mol
Exact Mass469.97
IUPAC Name3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(C2C(Cl)C(=O)N2NC(=O)c2sc3ccc(Cl)cc3c2Cl)ccc1O
InChIInChI=1S/C19H13Cl3N2O4S/c1-28-12-6-8(2-4-11(12)25)16-15(22)19(27)24(16)23-18(26)17-14(21)10-7-9(20)3-5-13(10)29-17/h2-7,15-16,25H,1H3,(H,23,26)
InChIKeyRAZATMREHQFCGX-UHFFFAOYSA-N
XLogP4.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.75
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(5-chloro-2-methoxyphenyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225752
N-(3-chloro-2-oxo-4-phenylazetidin-1-yl)-3,4,5-trimethoxybenzamide
CID 3794828
N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dichloro-1-benzothiophene-2-carboxamide
CID 11134901
3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 10929578
3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 10599758
2-(4-chlorophenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023320
3-chloro-N-(2-methoxydibenzofuran-3-yl)-1-benzothiophene-2-carboxamide
CID 3922547
N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846024
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
5-chloro-N-[(2-ethoxyphenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845732
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide (CID 11059772) is 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide is COc1cc(C2C(Cl)C(=O)N2NC(=O)c2sc3ccc(Cl)cc3c2Cl)ccc1O.
What is the InChIKey of 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is RAZATMREHQFCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O4S/c1-28-12-6-8(2-4-11(12)25)16-15(22)19(27)24(16)23-18(26)17-14(21)10-7-9(20)3-5-13(10)29-17/h2-7,15-16,25H,1H3,(H,23,26).
What are the key properties of 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide?
3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 471.75 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11059772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).