5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

C16H19NO2S — CID 6623435

IUPAC5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H19NO2S/c1-12(7-8-13-5-3-2-4-6-13)17-11-14-9-10-15(20-14)16(18)19/h2-6,9-10,12,17H,7-8,11H2,1H3,(H,18,19)
InChIKeyBHTDFXOZFFDQTQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.56
Rot. Bonds7

About 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 6623435) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID6623435
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CCc1ccccc1)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C16H19NO2S/c1-12(7-8-13-5-3-2-4-6-13)17-11-14-9-10-15(20-14)16(18)19/h2-6,9-10,12,17H,7-8,11H2,1H3,(H,18,19)
InChIKeyBHTDFXOZFFDQTQ-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 6623435) is 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is CC(CCc1ccccc1)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is BHTDFXOZFFDQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12(7-8-13-5-3-2-4-6-13)17-11-14-9-10-15(20-14)16(18)19/h2-6,9-10,12,17H,7-8,11H2,1H3,(H,18,19).
What are the key properties of 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6623435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).