7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide

C20H17FN2O2S2 — CID 131670559

IUPAC7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESO=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(Cc3ccsc3)CC21
InChIInChI=1S/C20H17FN2O2S2/c21-20-4-2-15(8-22-20)14-1-3-18-16(7-14)17-10-23(9-13-5-6-26-12-13)11-19(17)27(18,24)25/h1-8,12,17,19H,9-11H2
InChIKeyAEINZCSFIVJCHE-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.70
Rot. Bonds3

About 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide

7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (PubChem CID 131670559) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.

Molecular Properties

Compound Name7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
PubChem CID131670559
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC Name7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESO=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(Cc3ccsc3)CC21
InChIInChI=1S/C20H17FN2O2S2/c21-20-4-2-15(8-22-20)14-1-3-18-16(7-14)17-10-23(9-13-5-6-26-12-13)11-19(17)27(18,24)25/h1-8,12,17,19H,9-11H2
InChIKeyAEINZCSFIVJCHE-UHFFFAOYSA-N
XLogP3.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 171692425
2-[(6-methyl-2-pyridinyl)methyl]-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155831189
7-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 171694808
7-(furan-3-yl)-2-(furan-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 155839854
2-cyclobutyl-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 155846894
7-(furan-3-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155836176
2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006924
(3aS,4S,8bR)-N,N-dimethyl-2-(thiophen-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine
CID 125260218
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97377083
1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole
CID 121183795
2-[1-(thiophen-3-ylmethyl)azetidin-3-yl]propanoic acid
CID 116684210
2-methyl-8-propan-2-yl-5-(thiophen-3-ylmethyl)-9λ6-thia-2,5,8,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
CID 131672821

Frequently Asked Questions

What is the IUPAC name of 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The IUPAC name of 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (CID 131670559) is 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.
What is the SMILES notation for 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The canonical SMILES for 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(Cc3ccsc3)CC21.
What is the InChIKey of 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The InChIKey is AEINZCSFIVJCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c21-20-4-2-15(8-22-20)14-1-3-18-16(7-14)17-10-23(9-13-5-6-26-12-13)11-19(17)27(18,24)25/h1-8,12,17,19H,9-11H2.
What are the key properties of 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide has a molecular weight of 400.50 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-fluoro-3-pyridinyl)-2-(thiophen-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is sourced from PubChem (CID 131670559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).