1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone

C49H52N2O4S2 — CID 159955283

IUPAC1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(O)cc1)n2C.CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C28H29NO2S.C21H23NO2S/c1-19(30)25-17-24-28(32-25)26(21-11-7-4-8-12-21)27(29(24)2)22-13-15-23(16-14-22)31-18-20-9-5-3-6-10-20;1-13(23)18-12-17-21(25-18)19(14-6-4-3-5-7-14)20(22(17)2)15-8-10-16(24)11-9-15/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18H2,1-2H3;8-12,14,24H,3-7H2,1-2H3
InChIKeyOCQDKTQUJIGJDX-UHFFFAOYSA-N
MW797.10 g/mol
LogP13.60
Rot. Bonds9

About 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone

1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone (PubChem CID 159955283) has the molecular formula C49H52N2O4S2 and a molecular weight of 797.10 g/mol. Its IUPAC name is 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
PubChem CID159955283
Molecular FormulaC49H52N2O4S2
Molecular Weight797.10 g/mol
Exact Mass796.34
IUPAC Name1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(O)cc1)n2C.CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C28H29NO2S.C21H23NO2S/c1-19(30)25-17-24-28(32-25)26(21-11-7-4-8-12-21)27(29(24)2)22-13-15-23(16-14-22)31-18-20-9-5-3-6-10-20;1-13(23)18-12-17-21(25-18)19(14-6-4-3-5-7-14)20(22(17)2)15-8-10-16(24)11-9-15/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18H2,1-2H3;8-12,14,24H,3-7H2,1-2H3
InChIKeyOCQDKTQUJIGJDX-UHFFFAOYSA-N
XLogP13.60
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.10
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone (CID 159955283) is 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone is CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(O)cc1)n2C.CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.
What is the InChIKey of 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
The InChIKey is OCQDKTQUJIGJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2S.C21H23NO2S/c1-19(30)25-17-24-28(32-25)26(21-11-7-4-8-12-21)27(29(24)2)22-13-15-23(16-14-22)31-18-20-9-5-3-6-10-20;1-13(23)18-12-17-21(25-18)19(14-6-4-3-5-7-14)20(22(17)2)15-8-10-16(24)11-9-15/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18H2,1-2H3;8-12,14,24H,3-7H2,1-2H3.
What are the key properties of 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone has a molecular weight of 797.10 g/mol, XLogP of 13.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohexyl-5-(4-hydroxyphenyl)-4-methylthieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone is sourced from PubChem (CID 159955283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).