4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid

C13H19NO4S2 — CID 79149428

IUPAC4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)OCCCNC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H19NO4S2/c1-9(2)18-5-3-4-14-12(15)8-19-10-6-11(13(16)17)20-7-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFSMFVVWMWXEUHM-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.47
Rot. Bonds9

About 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid

4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79149428) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79149428
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)OCCCNC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H19NO4S2/c1-9(2)18-5-3-4-14-12(15)8-19-10-6-11(13(16)17)20-7-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFSMFVVWMWXEUHM-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.47
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

2-(3,4-dimethoxyphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 38009327
4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79139663
4-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfanylthiophene-2-carboxylic acid
CID 79149512
2-(2-nitrothiophen-3-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 46260511
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 43303642
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 18202822
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8888371
2-anilino-N-(3-propan-2-yloxypropyl)acetamide
CID 39353530
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723
4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 79149069

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid (CID 79149428) is 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid is CC(C)OCCCNC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is FSMFVVWMWXEUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9(2)18-5-3-4-14-12(15)8-19-10-6-11(13(16)17)20-7-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).