3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid

C14H17NO3S — CID 61451664

IUPAC3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)N(Cc1cccs1)Cc1ccoc1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-10(2)15(9-12-4-3-7-19-12)8-11-5-6-18-13(11)14(16)17/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyIHVVNVPWAICPJN-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.45
Rot. Bonds6

About 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid

3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 61451664) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
PubChem CID61451664
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)N(Cc1cccs1)Cc1ccoc1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-10(2)15(9-12-4-3-7-19-12)8-11-5-6-18-13(11)14(16)17/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyIHVVNVPWAICPJN-UHFFFAOYSA-N
XLogP3.45
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63883409
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]furan-2-carbohydrazide
CID 79494200
2-[propan-2-yl-(2-thiophen-2-ylacetyl)amino]acetic acid
CID 60830325
(2S)-1-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932766
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974264
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066
3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
CID 43273897
5-methyl-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carbohydrazide
CID 63582957

Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid (CID 61451664) is 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid is CC(C)N(Cc1cccs1)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is IHVVNVPWAICPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10(2)15(9-12-4-3-7-19-12)8-11-5-6-18-13(11)14(16)17/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid?
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 61451664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).