[2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid

C17H18N2O4S — CID 70981667

IUPAC[2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2cccs2)cc1NC(=O)C1CCOCC1
InChIInChI=1S/C17H18N2O4S/c20-16(11-5-7-23-8-6-11)18-14-10-12(15-2-1-9-24-15)3-4-13(14)19-17(21)22/h1-4,9-11,19H,5-8H2,(H,18,20)(H,21,22)
InChIKeyJCBIKZXYWSRTTG-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.87
Rot. Bonds4

About [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid

[2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid (PubChem CID 70981667) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid
PubChem CID70981667
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2cccs2)cc1NC(=O)C1CCOCC1
InChIInChI=1S/C17H18N2O4S/c20-16(11-5-7-23-8-6-11)18-14-10-12(15-2-1-9-24-15)3-4-13(14)19-17(21)22/h1-4,9-11,19H,5-8H2,(H,18,20)(H,21,22)
InChIKeyJCBIKZXYWSRTTG-UHFFFAOYSA-N
XLogP3.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid?
The IUPAC name of [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid (CID 70981667) is [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid.
What is the SMILES notation for [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid?
The canonical SMILES for [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid is O=C(O)Nc1ccc(-c2cccs2)cc1NC(=O)C1CCOCC1.
What is the InChIKey of [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid?
The InChIKey is JCBIKZXYWSRTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(11-5-7-23-8-6-11)18-14-10-12(15-2-1-9-24-15)3-4-13(14)19-17(21)22/h1-4,9-11,19H,5-8H2,(H,18,20)(H,21,22).
What are the key properties of [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid?
[2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid has a molecular weight of 346.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxane-4-carbonylamino)-4-thiophen-2-ylphenyl]carbamic acid is sourced from PubChem (CID 70981667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).