5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid

C12H19NO2S — CID 106328425

IUPAC5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
SMILESCCC(C)(CC)NCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H19NO2S/c1-4-12(3,5-2)13-7-10-6-9(8-16-10)11(14)15/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyFNZBVKWWRXVDOL-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.11
Rot. Bonds6

About 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid

5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid (PubChem CID 106328425) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
PubChem CID106328425
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
SMILESCCC(C)(CC)NCc1cc(C(=O)O)cs1
InChIInChI=1S/C12H19NO2S/c1-4-12(3,5-2)13-7-10-6-9(8-16-10)11(14)15/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyFNZBVKWWRXVDOL-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 115564080
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
CID 115356130
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carbonitrile
CID 115673653
5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 107643616
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
CID 106145745
5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid
CID 114164019
5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid
CID 104759331
2-[(4-bromothiophen-2-yl)methylamino]-2-methylpropanoic acid
CID 65263735
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
CID 114049317
5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid
CID 114756041
5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81398371
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
CID 116698869

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid (CID 106328425) is 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid is CCC(C)(CC)NCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid?
The InChIKey is FNZBVKWWRXVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-12(3,5-2)13-7-10-6-9(8-16-10)11(14)15/h6,8,13H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid?
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 106328425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).