4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid

C11H13NO3S2 — CID 79149602

IUPAC4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CCSc1csc(C(=O)O)c1)NC1CC1
InChIInChI=1S/C11H13NO3S2/c13-10(12-7-1-2-7)3-4-16-8-5-9(11(14)15)17-6-8/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyHJZQHQMFNMDTHZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.21
Rot. Bonds6

About 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid

4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79149602) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79149602
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(CCSc1csc(C(=O)O)c1)NC1CC1
InChIInChI=1S/C11H13NO3S2/c13-10(12-7-1-2-7)3-4-16-8-5-9(11(14)15)17-6-8/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyHJZQHQMFNMDTHZ-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid (CID 79149602) is 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid is O=C(CCSc1csc(C(=O)O)c1)NC1CC1.
What is the InChIKey of 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is HJZQHQMFNMDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c13-10(12-7-1-2-7)3-4-16-8-5-9(11(14)15)17-6-8/h5-7H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79149602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).