4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol

C23H26F3NO3S — CID 145137194

IUPAC4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol
SMILESCc1cc2c(s1)c(C1CCCCC1)c(-c1ccc(O)cc1C(F)(F)F)n2C.O/C=C\O
InChIInChI=1S/C21H22F3NOS.C2H4O2/c1-12-10-17-20(27-12)18(13-6-4-3-5-7-13)19(25(17)2)15-9-8-14(26)11-16(15)21(22,23)24;3-1-2-4/h8-11,13,26H,3-7H2,1-2H3;1-4H/b;2-1-
InChIKeyFZNJOGQHEDNIMD-BTJKTKAUSA-N
MW453.53 g/mol
LogP7.56
Rot. Bonds2

About 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol

4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol (PubChem CID 145137194) has the molecular formula C23H26F3NO3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol.

Molecular Properties

Compound Name4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol
PubChem CID145137194
Molecular FormulaC23H26F3NO3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol
SMILESCc1cc2c(s1)c(C1CCCCC1)c(-c1ccc(O)cc1C(F)(F)F)n2C.O/C=C\O
InChIInChI=1S/C21H22F3NOS.C2H4O2/c1-12-10-17-20(27-12)18(13-6-4-3-5-7-13)19(25(17)2)15-9-8-14(26)11-16(15)21(22,23)24;3-1-2-4/h8-11,13,26H,3-7H2,1-2H3;1-4H/b;2-1-
InChIKeyFZNJOGQHEDNIMD-BTJKTKAUSA-N
XLogP7.56
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol?
The IUPAC name of 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol (CID 145137194) is 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol.
What is the SMILES notation for 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol?
The canonical SMILES for 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol is Cc1cc2c(s1)c(C1CCCCC1)c(-c1ccc(O)cc1C(F)(F)F)n2C.O/C=C\O.
What is the InChIKey of 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol?
The InChIKey is FZNJOGQHEDNIMD-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H22F3NOS.C2H4O2/c1-12-10-17-20(27-12)18(13-6-4-3-5-7-13)19(25(17)2)15-9-8-14(26)11-16(15)21(22,23)24;3-1-2-4/h8-11,13,26H,3-7H2,1-2H3;1-4H/b;2-1-.
What are the key properties of 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol?
4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol has a molecular weight of 453.53 g/mol, XLogP of 7.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclohexyl-2,4-dimethylthieno[3,2-b]pyrrol-5-yl)-3-(trifluoromethyl)phenol;(Z)-ethene-1,2-diol is sourced from PubChem (CID 145137194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).