2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid

C12H16N2O3S2 — CID 115287462

IUPAC2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid
SMILESNC(C(=O)N1CCSCC1CC(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S2/c13-11(9-2-1-4-19-9)12(17)14-3-5-18-7-8(14)6-10(15)16/h1-2,4,8,11H,3,5-7,13H2,(H,15,16)
InChIKeyVOEBUKJBSSDNAS-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid (PubChem CID 115287462) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid
PubChem CID115287462
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid
SMILESNC(C(=O)N1CCSCC1CC(=O)O)c1cccs1
InChIInChI=1S/C12H16N2O3S2/c13-11(9-2-1-4-19-9)12(17)14-3-5-18-7-8(14)6-10(15)16/h1-2,4,8,11H,3,5-7,13H2,(H,15,16)
InChIKeyVOEBUKJBSSDNAS-UHFFFAOYSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 115287047
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210832
methyl 2-[1-(2-amino-2-thiophen-2-ylacetyl)piperidin-2-yl]acetate
CID 115286826
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
CID 66443395
2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-amino-1-(1,4-thiazepan-4-yl)-2-thiophen-2-ylethanone
CID 115287048
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid (CID 115287462) is 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid is NC(C(=O)N1CCSCC1CC(=O)O)c1cccs1.
What is the InChIKey of 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is VOEBUKJBSSDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c13-11(9-2-1-4-19-9)12(17)14-3-5-18-7-8(14)6-10(15)16/h1-2,4,8,11H,3,5-7,13H2,(H,15,16).
What are the key properties of 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 300.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 115287462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).