4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid

C12H17NO4S2 — CID 79149512

IUPAC4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
SMILESCOCCCNC(=O)C(C)Sc1csc(C(=O)O)c1
InChIInChI=1S/C12H17NO4S2/c1-8(11(14)13-4-3-5-17-2)19-9-6-10(12(15)16)18-7-9/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKVGAAHPEYSZEBB-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.08
Rot. Bonds8

About 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid

4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79149512) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
PubChem CID79149512
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
SMILESCOCCCNC(=O)C(C)Sc1csc(C(=O)O)c1
InChIInChI=1S/C12H17NO4S2/c1-8(11(14)13-4-3-5-17-2)19-9-6-10(12(15)16)18-7-9/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKVGAAHPEYSZEBB-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149156
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79139170
2-(4-aminophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
CID 43299392
4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149425
4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid
CID 79149428
4-[1-(dimethylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79140339
(2S)-N-(3-methoxypropyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 39082461
2-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 134029703
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylthiophene-2-carboxylic acid
CID 79149760
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid (CID 79149512) is 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid is COCCCNC(=O)C(C)Sc1csc(C(=O)O)c1.
What is the InChIKey of 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is KVGAAHPEYSZEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-8(11(14)13-4-3-5-17-2)19-9-6-10(12(15)16)18-7-9/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid?
4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).