2-[(3-methylthiophen-2-yl)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)

C25H22F6N2O6S2 — CID 155826515

IUPAC2-[(3-methylthiophen-2-yl)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)
SMILESCc1ccsc1CN1CC2c3cc(-c4cccnc4)ccc3S(=O)(=O)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N2O2S2.2C2HF3O2/c1-14-6-8-26-19(14)12-23-11-18-17-9-15(16-3-2-7-22-10-16)4-5-20(17)27(24,25)21(18)13-23;2*3-2(4,5)1(6)7/h2-10,18,21H,11-13H2,1H3;2*(H,6,7)
InChIKeySWUAQOFWJQTJPB-UHFFFAOYSA-N
MW624.58 g/mol
LogP5.14
Rot. Bonds3

About 2-[(3-methylthiophen-2-yl)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-methylthiophen-2-yl)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 155826515) has the molecular formula C25H22F6N2O6S2 and a molecular weight of 624.58 g/mol. Its IUPAC name is 2-[(3-methylthiophen-2-yl)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-methylthiophen-2-yl)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 CID155826515
Molecular FormulaC25H22F6N2O6S2
Molecular Weight624.58 g/mol
Exact Mass624.08
IUPAC Name2-[(3-methylthiophen-2-yl)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)
SMILESCc1ccsc1CN1CC2c3cc(-c4cccnc4)ccc3S(=O)(=O)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N2O2S2.2C2HF3O2/c1-14-6-8-26-19(14)12-23-11-18-17-9-15(16-3-2-7-22-10-16)4-5-20(17)27(24,25)21(18)13-23;2*3-2(4,5)1(6)7/h2-10,18,21H,11-13H2,1H3;2*(H,6,7)
InChIKeySWUAQOFWJQTJPB-UHFFFAOYSA-N
XLogP5.14
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-methylthiophen-2-yl)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-methylthiophen-2-yl)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-methylthiophen-2-yl)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 155826515) is 2-[(3-methylthiophen-2-yl)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-methylthiophen-2-yl)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-methylthiophen-2-yl)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 Cc1ccsc1CN1CC2c3cc(-c4cccnc4)ccc3S(=O)(=O)C2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methylthiophen-2-yl)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 SWUAQOFWJQTJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2.2C2HF3O2/c1-14-6-8-26-19(14)12-23-11-18-17-9-15(16-3-2-7-22-10-16)4-5-20(17)27(24,25)21(18)13-23;2*3-2(4,5)1(6)7/h2-10,18,21H,11-13H2,1H3;2*(H,6,7).
What are the key properties of 2-[(3-methylthiophen-2-yl)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-methylthiophen-2-yl)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 624.58 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophen-2-yl)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 155826515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).