5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid

C17H17NO4S — CID 120699083

IUPAC5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCOC(c3ccccc3)C2)s1
InChIInChI=1S/C17H17NO4S/c19-16(14-6-7-15(23-14)17(20)21)18-12-8-9-22-13(10-12)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,18,19)(H,20,21)
InChIKeyMJGXNMQIQBBBRD-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.10
Rot. Bonds4

About 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid

5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 120699083) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID120699083
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCOC(c3ccccc3)C2)s1
InChIInChI=1S/C17H17NO4S/c19-16(14-6-7-15(23-14)17(20)21)18-12-8-9-22-13(10-12)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,18,19)(H,20,21)
InChIKeyMJGXNMQIQBBBRD-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid (CID 120699083) is 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NC2CCOC(c3ccccc3)C2)s1.
What is the InChIKey of 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is MJGXNMQIQBBBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-16(14-6-7-15(23-14)17(20)21)18-12-8-9-22-13(10-12)11-4-2-1-3-5-11/h1-7,12-13H,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 120699083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).