5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid

C16H15NO4S — CID 122110206

IUPAC5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2(Oc3ccccc3)CC2)s1
InChIInChI=1S/C16H15NO4S/c18-14(19)13-7-6-12(22-13)10-17-15(20)16(8-9-16)21-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,20)(H,18,19)
InChIKeySMTMMEGWLLHVEY-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.67
Rot. Bonds6

About 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110206) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110206
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2(Oc3ccccc3)CC2)s1
InChIInChI=1S/C16H15NO4S/c18-14(19)13-7-6-12(22-13)10-17-15(20)16(8-9-16)21-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,20)(H,18,19)
InChIKeySMTMMEGWLLHVEY-UHFFFAOYSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110206) is 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)C2(Oc3ccccc3)CC2)s1.
What is the InChIKey of 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SMTMMEGWLLHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-14(19)13-7-6-12(22-13)10-17-15(20)16(8-9-16)21-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,17,20)(H,18,19).
What are the key properties of 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-phenoxycyclopropanecarbonyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).