[6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

C21H22F2N2O2S — CID 66869732

IUPAC[6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4CCC(F)(F)CC4)c3s2)cn1
InChIInChI=1S/C21H22F2N2O2S/c1-13-9-16-10-17(19(26)15-3-4-18(27-2)24-11-15)28-20(16)25(13)12-14-5-7-21(22,23)8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3
InChIKeyGHQOZESEIDJFQZ-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.47
Rot. Bonds5

About [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

[6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 66869732) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID66869732
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name[6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC4CCC(F)(F)CC4)c3s2)cn1
InChIInChI=1S/C21H22F2N2O2S/c1-13-9-16-10-17(19(26)15-3-4-18(27-2)24-11-15)28-20(16)25(13)12-14-5-7-21(22,23)8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3
InChIKeyGHQOZESEIDJFQZ-UHFFFAOYSA-N
XLogP5.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (CID 66869732) is [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)c2cc3cc(C)n(CC4CCC(F)(F)CC4)c3s2)cn1.
What is the InChIKey of [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is GHQOZESEIDJFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-13-9-16-10-17(19(26)15-3-4-18(27-2)24-11-15)28-20(16)25(13)12-14-5-7-21(22,23)8-6-14/h3-4,9-11,14H,5-8,12H2,1-2H3.
What are the key properties of [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
[6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 404.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,4-difluorocyclohexyl)methyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 66869732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).