2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C17H19NO5S — CID 120548903

IUPAC2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(C(=O)O)C3CCCOC3)s2)o1
InChIInChI=1S/C17H19NO5S/c1-10-4-5-12(23-10)13-6-7-14(24-13)16(19)18-15(17(20)21)11-3-2-8-22-9-11/h4-7,11,15H,2-3,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyWOTSUPDKQRKPSF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.93
Rot. Bonds5

About 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548903) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548903
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(C(=O)O)C3CCCOC3)s2)o1
InChIInChI=1S/C17H19NO5S/c1-10-4-5-12(23-10)13-6-7-14(24-13)16(19)18-15(17(20)21)11-3-2-8-22-9-11/h4-7,11,15H,2-3,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyWOTSUPDKQRKPSF-UHFFFAOYSA-N
XLogP2.93
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548903) is 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid is Cc1ccc(-c2ccc(C(=O)NC(C(=O)O)C3CCCOC3)s2)o1.
What is the InChIKey of 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is WOTSUPDKQRKPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-10-4-5-12(23-10)13-6-7-14(24-13)16(19)18-15(17(20)21)11-3-2-8-22-9-11/h4-7,11,15H,2-3,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).