(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate

C16H11NO3S — CID 139568447

IUPAC(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
SMILESNC(=O)c1ccccc1OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H11NO3S/c17-15(18)11-6-2-3-7-12(11)20-16(19)14-9-10-5-1-4-8-13(10)21-14/h1-9H,(H2,17,18)
InChIKeyOZTJYFFKBGTXBP-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.22
Rot. Bonds3

About (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate

(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate (PubChem CID 139568447) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
PubChem CID139568447
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate
SMILESNC(=O)c1ccccc1OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H11NO3S/c17-15(18)11-6-2-3-7-12(11)20-16(19)14-9-10-5-1-4-8-13(10)21-14/h1-9H,(H2,17,18)
InChIKeyOZTJYFFKBGTXBP-UHFFFAOYSA-N
XLogP3.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.22
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

(2-cyanophenyl) 1-benzothiophene-2-carboxylate
CID 9108672
1-benzothiophene-2-carbothioamide
CID 15166169
(2-methoxy-4-methoxycarbonylphenyl) 1-benzothiophene-2-carboxylate
CID 27845824
bis(1-benzothiophen-2-yl)methanone
CID 5330534
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327
(2-carbamoylphenyl) quinoline-2-carboxylate
CID 139568542
(2-carbamoylphenyl) quinoline-3-carboxylate
CID 139568537
(4-acetamidophenyl) 1-benzothiophene-2-carboxylate
CID 27845456
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
[2-(4-bromophenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489791

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate?
The IUPAC name of (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate (CID 139568447) is (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate is NC(=O)c1ccccc1OC(=O)c1cc2ccccc2s1.
What is the InChIKey of (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate?
The InChIKey is OZTJYFFKBGTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c17-15(18)11-6-2-3-7-12(11)20-16(19)14-9-10-5-1-4-8-13(10)21-14/h1-9H,(H2,17,18).
What are the key properties of (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate?
(2-carbamoylphenyl) 1-benzothiophene-2-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 139568447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).