2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid

C12H15NO4S — CID 115284229

IUPAC2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NC(C(=O)O)c1cccs1)C1CCCCO1
InChIInChI=1S/C12H15NO4S/c14-11(8-4-1-2-6-17-8)13-10(12(15)16)9-5-3-7-18-9/h3,5,7-8,10H,1-2,4,6H2,(H,13,14)(H,15,16)
InChIKeyBBVRKKDPMLMPQH-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.56
Rot. Bonds4

About 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid

2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115284229) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid
PubChem CID115284229
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(NC(C(=O)O)c1cccs1)C1CCCCO1
InChIInChI=1S/C12H15NO4S/c14-11(8-4-1-2-6-17-8)13-10(12(15)16)9-5-3-7-18-9/h3,5,7-8,10H,1-2,4,6H2,(H,13,14)(H,15,16)
InChIKeyBBVRKKDPMLMPQH-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(S)-phenyl(thiophen-2-yl)methyl]oxolane-2-carboxamide
CID 38010742
(2R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]oxolane-2-carboxamide
CID 39968344
(2R)-N-[(1S)-2-phenyl-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 95629116
2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 115284832
2-naphthalen-2-yl-2-(oxane-2-carbonylamino)acetic acid
CID 120543519
2-[(2-cyclopentylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278582
2-[[2-(cyclopentylamino)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 115284804
2-thiophen-2-yl-2-[(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid
CID 115284165
2-[[cyclopentyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278881
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
2-[[2-(aminomethyl)cyclopentanecarbonyl]amino]-2-thiophen-2-ylacetic acid
CID 115284735
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115285427

Frequently Asked Questions

What is the IUPAC name of 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid (CID 115284229) is 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid is O=C(NC(C(=O)O)c1cccs1)C1CCCCO1.
What is the InChIKey of 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is BBVRKKDPMLMPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11(8-4-1-2-6-17-8)13-10(12(15)16)9-5-3-7-18-9/h3,5,7-8,10H,1-2,4,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid?
2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).