[3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol

C21H20O2S4 — CID 142755516

IUPAC[3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol
SMILESCc1sc2cc(CO)sc2c1C1=C(c2c(C)sc3cc(CO)sc23)CCC1
InChIInChI=1S/C21H20O2S4/c1-10-18(20-16(24-10)6-12(8-22)26-20)14-4-3-5-15(14)19-11(2)25-17-7-13(9-23)27-21(17)19/h6-7,22-23H,3-5,8-9H2,1-2H3
InChIKeyORXVFVSZUXKCDM-UHFFFAOYSA-N
MW432.66 g/mol
LogP6.94
Rot. Bonds4

About [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol

[3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol (PubChem CID 142755516) has the molecular formula C21H20O2S4 and a molecular weight of 432.66 g/mol. Its IUPAC name is [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol.

Molecular Properties

Compound Name[3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol
PubChem CID142755516
Molecular FormulaC21H20O2S4
Molecular Weight432.66 g/mol
Exact Mass432.03
IUPAC Name[3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol
SMILESCc1sc2cc(CO)sc2c1C1=C(c2c(C)sc3cc(CO)sc23)CCC1
InChIInChI=1S/C21H20O2S4/c1-10-18(20-16(24-10)6-12(8-22)26-20)14-4-3-5-15(14)19-11(2)25-17-7-13(9-23)27-21(17)19/h6-7,22-23H,3-5,8-9H2,1-2H3
InChIKeyORXVFVSZUXKCDM-UHFFFAOYSA-N
XLogP6.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol?
The IUPAC name of [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol (CID 142755516) is [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol.
What is the SMILES notation for [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol?
The canonical SMILES for [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol is Cc1sc2cc(CO)sc2c1C1=C(c2c(C)sc3cc(CO)sc23)CCC1.
What is the InChIKey of [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol?
The InChIKey is ORXVFVSZUXKCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S4/c1-10-18(20-16(24-10)6-12(8-22)26-20)14-4-3-5-15(14)19-11(2)25-17-7-13(9-23)27-21(17)19/h6-7,22-23H,3-5,8-9H2,1-2H3.
What are the key properties of [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol?
[3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol has a molecular weight of 432.66 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-(hydroxymethyl)-2-methylthieno[3,2-b]thiophen-3-yl]cyclopenten-1-yl]-2-methylthieno[3,2-b]thiophen-5-yl]methanol is sourced from PubChem (CID 142755516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).