(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole

C20H14F3NS2 — CID 138984911

IUPAC(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole
SMILESC[C@]1(c2cc3ccccc3s2)N=C(C(F)(F)F)C2c3ccccc3SC21
InChIInChI=1S/C20H14F3NS2/c1-19(15-10-11-6-2-4-8-13(11)25-15)18-16(17(24-19)20(21,22)23)12-7-3-5-9-14(12)26-18/h2-10,16,18H,1H3/t16?,18?,19-/m1/s1
InChIKeyYWKVRKNOXGBLFS-NKELODKYSA-N
MW389.47 g/mol
LogP6.39
Rot. Bonds1

About (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole

(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole (PubChem CID 138984911) has the molecular formula C20H14F3NS2 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole
PubChem CID138984911
Molecular FormulaC20H14F3NS2
Molecular Weight389.47 g/mol
Exact Mass389.05
IUPAC Name(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole
SMILESC[C@]1(c2cc3ccccc3s2)N=C(C(F)(F)F)C2c3ccccc3SC21
InChIInChI=1S/C20H14F3NS2/c1-19(15-10-11-6-2-4-8-13(11)25-15)18-16(17(24-19)20(21,22)23)12-7-3-5-9-14(12)26-18/h2-10,16,18H,1H3/t16?,18?,19-/m1/s1
InChIKeyYWKVRKNOXGBLFS-NKELODKYSA-N
XLogP6.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole?
The IUPAC name of (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole (CID 138984911) is (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole.
What is the SMILES notation for (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole?
The canonical SMILES for (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole is C[C@]1(c2cc3ccccc3s2)N=C(C(F)(F)F)C2c3ccccc3SC21.
What is the InChIKey of (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole?
The InChIKey is YWKVRKNOXGBLFS-NKELODKYSA-N. The full InChI is InChI=1S/C20H14F3NS2/c1-19(15-10-11-6-2-4-8-13(11)25-15)18-16(17(24-19)20(21,22)23)12-7-3-5-9-14(12)26-18/h2-10,16,18H,1H3/t16?,18?,19-/m1/s1.
What are the key properties of (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole?
(3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole has a molecular weight of 389.47 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzothiophen-2-yl)-3-methyl-1-(trifluoromethyl)-3a,8b-dihydro-[1]benzothiolo[2,3-c]pyrrole is sourced from PubChem (CID 138984911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).