4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid

C15H17NO3S — CID 103242944

IUPAC4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCc1cc2c(s1)CCC2
InChIInChI=1S/C15H17NO3S/c1-9-11(6-13(19-9)15(17)18)7-16-8-12-5-10-3-2-4-14(10)20-12/h5-6,16H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyVQPVNTMRAJJDCL-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.13
Rot. Bonds5

About 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid

4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103242944) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103242944
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCc1cc2c(s1)CCC2
InChIInChI=1S/C15H17NO3S/c1-9-11(6-13(19-9)15(17)18)7-16-8-12-5-10-3-2-4-14(10)20-12/h5-6,16H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyVQPVNTMRAJJDCL-UHFFFAOYSA-N
XLogP3.13
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid (CID 103242944) is 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCc1cc2c(s1)CCC2.
What is the InChIKey of 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is VQPVNTMRAJJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-11(6-13(19-9)15(17)18)7-16-8-12-5-10-3-2-4-14(10)20-12/h5-6,16H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103242944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).