5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid

C12H17NO3S — CID 114756041

IUPAC5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNCC2(CCO)CC2)c1
InChIInChI=1S/C12H17NO3S/c14-4-3-12(1-2-12)8-13-6-10-5-9(7-17-10)11(15)16/h5,7,13-14H,1-4,6,8H2,(H,15,16)
InChIKeyUIOAMGZZCNKDFX-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.70
Rot. Bonds7

About 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid

5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid (PubChem CID 114756041) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid
PubChem CID114756041
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNCC2(CCO)CC2)c1
InChIInChI=1S/C12H17NO3S/c14-4-3-12(1-2-12)8-13-6-10-5-9(7-17-10)11(15)16/h5,7,13-14H,1-4,6,8H2,(H,15,16)
InChIKeyUIOAMGZZCNKDFX-UHFFFAOYSA-N
XLogP1.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]thiophene-3-carboxamide
CID 112701033
5-[[(1-ethylcyclopentyl)methylamino]methyl]thiophene-3-carboxamide
CID 103802126
5-[[(1-cyclopropylcyclopropyl)methylamino]methyl]thiophene-3-carboxamide
CID 113321738
2-[1-[(1,3-thiazol-5-ylmethylamino)methyl]cyclobutyl]ethanol
CID 115733110
2-[1-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750264
[1-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclopentyl]methanol
CID 115358901
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
CID 115356130
2-[1-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114756582
1-(4-bromothiophen-2-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine;hydrochloride
CID 115680308
5-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]thiophene-3-carboxylic acid
CID 106380427
5-[(1-propylcyclopropyl)methylsulfamoyl]thiophene-3-carboxylic acid
CID 114099312
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid (CID 114756041) is 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CNCC2(CCO)CC2)c1.
What is the InChIKey of 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid?
The InChIKey is UIOAMGZZCNKDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-4-3-12(1-2-12)8-13-6-10-5-9(7-17-10)11(15)16/h5,7,13-14H,1-4,6,8H2,(H,15,16).
What are the key properties of 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid?
5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 114756041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).