1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid

C27H25F3N2O6S — CID 155866386

IUPAC1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1-c1ccc2c(c1)C1CN(C(=O)Cc3ccccc3C)CC1S2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N2O4S.C2HF3O2/c1-16-6-3-4-7-17(16)13-24(28)27-14-21-20-12-18(19-8-5-11-26-25(19)31-2)9-10-22(20)32(29,30)23(21)15-27;3-2(4,5)1(6)7/h3-12,21,23H,13-15H2,1-2H3;(H,6,7)
InChIKeyULIDPSZXQYHVNP-UHFFFAOYSA-N
MW562.57 g/mol
LogP4.02
Rot. Bonds4

About 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid

1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155866386) has the molecular formula C27H25F3N2O6S and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155866386
Molecular FormulaC27H25F3N2O6S
Molecular Weight562.57 g/mol
Exact Mass562.14
IUPAC Name1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1-c1ccc2c(c1)C1CN(C(=O)Cc3ccccc3C)CC1S2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N2O4S.C2HF3O2/c1-16-6-3-4-7-17(16)13-24(28)27-14-21-20-12-18(19-8-5-11-26-25(19)31-2)9-10-22(20)32(29,30)23(21)15-27;3-2(4,5)1(6)7/h3-12,21,23H,13-15H2,1-2H3;(H,6,7)
InChIKeyULIDPSZXQYHVNP-UHFFFAOYSA-N
XLogP4.02
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155866386) is 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid is COc1ncccc1-c1ccc2c(c1)C1CN(C(=O)Cc3ccccc3C)CC1S2(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ULIDPSZXQYHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S.C2HF3O2/c1-16-6-3-4-7-17(16)13-24(28)27-14-21-20-12-18(19-8-5-11-26-25(19)31-2)9-10-22(20)32(29,30)23(21)15-27;3-2(4,5)1(6)7/h3-12,21,23H,13-15H2,1-2H3;(H,6,7).
What are the key properties of 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 562.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).