3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid

C14H21NO3S — CID 103253226

IUPAC3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC1(O)CCCCCC1
InChIInChI=1S/C14H21NO3S/c16-13(17)12-11(5-8-19-12)9-15-10-14(18)6-3-1-2-4-7-14/h5,8,15,18H,1-4,6-7,9-10H2,(H,16,17)
InChIKeySVBCWJGQLKFWDG-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.62
Rot. Bonds5

About 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid

3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103253226) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103253226
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC1(O)CCCCCC1
InChIInChI=1S/C14H21NO3S/c16-13(17)12-11(5-8-19-12)9-15-10-14(18)6-3-1-2-4-7-14/h5,8,15,18H,1-4,6-7,9-10H2,(H,16,17)
InChIKeySVBCWJGQLKFWDG-UHFFFAOYSA-N
XLogP2.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
CID 63639685
4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 107452977
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
5-[[(1-hydroxycyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 65107448
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106137034
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
CID 103953323
1-[(thiophen-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 63934542

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid (CID 103253226) is 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCC1(O)CCCCCC1.
What is the InChIKey of 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SVBCWJGQLKFWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c16-13(17)12-11(5-8-19-12)9-15-10-14(18)6-3-1-2-4-7-14/h5,8,15,18H,1-4,6-7,9-10H2,(H,16,17).
What are the key properties of 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid?
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103253226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).