2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)

C27H24F6N2O6S — CID 155827448

IUPAC2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CC3c4cc(-c5cccnc5)ccc4S(=O)(=O)C3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N2O2S.2C2HF3O2/c1-16-4-2-5-17(10-16)13-25-14-21-20-11-18(19-6-3-9-24-12-19)7-8-22(20)28(26,27)23(21)15-25;2*3-2(4,5)1(6)7/h2-12,21,23H,13-15H2,1H3;2*(H,6,7)
InChIKeyOYMXDEUCYZBZRJ-UHFFFAOYSA-N
MW618.55 g/mol
LogP5.08
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)

2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827448) has the molecular formula C27H24F6N2O6S and a molecular weight of 618.55 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827448
Molecular FormulaC27H24F6N2O6S
Molecular Weight618.55 g/mol
Exact Mass618.13
IUPAC Name2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CC3c4cc(-c5cccnc5)ccc4S(=O)(=O)C3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N2O2S.2C2HF3O2/c1-16-4-2-5-17(10-16)13-25-14-21-20-11-18(19-6-3-9-24-12-19)7-8-22(20)28(26,27)23(21)15-25;2*3-2(4,5)1(6)7/h2-12,21,23H,13-15H2,1H3;2*(H,6,7)
InChIKeyOYMXDEUCYZBZRJ-UHFFFAOYSA-N
XLogP5.08
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155827448) is 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CC3c4cc(-c5cccnc5)ccc4S(=O)(=O)C3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OYMXDEUCYZBZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S.2C2HF3O2/c1-16-4-2-5-17(10-16)13-25-14-21-20-11-18(19-6-3-9-24-12-19)7-8-22(20)28(26,27)23(21)15-25;2*3-2(4,5)1(6)7/h2-12,21,23H,13-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 618.55 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).