(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate

C13H10ClNO3S — CID 17419673

IUPAC(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)Oc2cccc(Cl)c2)s1
InChIInChI=1S/C13H10ClNO3S/c1-8(16)15-12-6-5-11(19-12)13(17)18-10-4-2-3-9(14)7-10/h2-7H,1H3,(H,15,16)
InChIKeyYXDDDEFTHDJAJU-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.58
Rot. Bonds3

About (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate

(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate (PubChem CID 17419673) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate
PubChem CID17419673
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)Oc2cccc(Cl)c2)s1
InChIInChI=1S/C13H10ClNO3S/c1-8(16)15-12-6-5-11(19-12)13(17)18-10-4-2-3-9(14)7-10/h2-7H,1H3,(H,15,16)
InChIKeyYXDDDEFTHDJAJU-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.58
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

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656
methyl 5-[(3-acetamidobenzoyl)amino]thiophene-2-carboxylate
CID 26467017
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
phenyl 5-chlorothiophene-2-carboxylate
CID 84819861
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
2-(3-chlorophenoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 105111629
butyl 5-acetamidothiophene-2-carboxylate
CID 112725025
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(4-acetamidophenyl) 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 27669043
(3-chlorophenyl) propyl carbonate
CID 91713194

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate?
The IUPAC name of (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate (CID 17419673) is (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate?
The canonical SMILES for (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate is CC(=O)Nc1ccc(C(=O)Oc2cccc(Cl)c2)s1.
What is the InChIKey of (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate?
The InChIKey is YXDDDEFTHDJAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-8(16)15-12-6-5-11(19-12)13(17)18-10-4-2-3-9(14)7-10/h2-7H,1H3,(H,15,16).
What are the key properties of (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate?
(3-chlorophenyl) 5-acetamidothiophene-2-carboxylate has a molecular weight of 295.75 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 5-acetamidothiophene-2-carboxylate is sourced from PubChem (CID 17419673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).