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

C15H17NO2S2 — CID 82893996

IUPAC2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2cc3c(s2)CCC3)s1
InChIInChI=1S/C15H17NO2S2/c17-15(18)7-11-4-5-12(19-11)8-16-9-13-6-10-2-1-3-14(10)20-13/h4-6,16H,1-3,7-9H2,(H,17,18)
InChIKeyYVSKJTPXCDJJHM-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.22
Rot. Bonds6

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

2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82893996) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82893996
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2cc3c(s2)CCC3)s1
InChIInChI=1S/C15H17NO2S2/c17-15(18)7-11-4-5-12(19-11)8-16-9-13-6-10-2-1-3-14(10)20-13/h4-6,16H,1-3,7-9H2,(H,17,18)
InChIKeyYVSKJTPXCDJJHM-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid (CID 82893996) is 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCc2cc3c(s2)CCC3)s1.
What is the InChIKey of 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is YVSKJTPXCDJJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c17-15(18)7-11-4-5-12(19-11)8-16-9-13-6-10-2-1-3-14(10)20-13/h4-6,16H,1-3,7-9H2,(H,17,18).
What are the key properties of 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 307.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82893996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).