(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C19H15ClO4S — CID 17162364

IUPAC(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C19H15ClO4S/c1-11(2)23-18(21)12-6-5-7-13(10-12)24-19(22)17-16(20)14-8-3-4-9-15(14)25-17/h3-11H,1-2H3
InChIKeyLHSLEXDKTGBDOS-UHFFFAOYSA-N
MW374.85 g/mol
LogP5.34
Rot. Bonds4

About (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 17162364) has the molecular formula C19H15ClO4S and a molecular weight of 374.85 g/mol. Its IUPAC name is (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID17162364
Molecular FormulaC19H15ClO4S
Molecular Weight374.85 g/mol
Exact Mass374.04
IUPAC Name(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C19H15ClO4S/c1-11(2)23-18(21)12-6-5-7-13(10-12)24-19(22)17-16(20)14-8-3-4-9-15(14)25-17/h3-11H,1-2H3
InChIKeyLHSLEXDKTGBDOS-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.85
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 17178797
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 17140420
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[2-[(Z)-[[(2R)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 92838092
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 17162364) is (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is CC(C)OC(=O)c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LHSLEXDKTGBDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4S/c1-11(2)23-18(21)12-6-5-7-13(10-12)24-19(22)17-16(20)14-8-3-4-9-15(14)25-17/h3-11H,1-2H3.
What are the key properties of (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 374.85 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 17162364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).