(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C18H19F3N2O3S2 — CID 155847553

IUPAC(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CC(=O)N3c2ccsc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2OS2.C2HF3O2/c1-11-2-3-13(21-11)9-17-6-4-14-15(17)8-16(19)18(14)12-5-7-20-10-12;3-2(4,5)1(6)7/h2-3,5,7,10,14-15H,4,6,8-9H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyKMTKEEKVBYGDCO-LDXVYITESA-N
MW432.49 g/mol
LogP4.13
Rot. Bonds3

About (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155847553) has the molecular formula C18H19F3N2O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155847553
Molecular FormulaC18H19F3N2O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CC(=O)N3c2ccsc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2OS2.C2HF3O2/c1-11-2-3-13(21-11)9-17-6-4-14-15(17)8-16(19)18(14)12-5-7-20-10-12;3-2(4,5)1(6)7/h2-3,5,7,10,14-15H,4,6,8-9H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyKMTKEEKVBYGDCO-LDXVYITESA-N
XLogP4.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155847553) is (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC[C@H]3[C@H]2CC(=O)N3c2ccsc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is KMTKEEKVBYGDCO-LDXVYITESA-N. The full InChI is InChI=1S/C16H18N2OS2.C2HF3O2/c1-11-2-3-13(21-11)9-17-6-4-14-15(17)8-16(19)18(14)12-5-7-20-10-12;3-2(4,5)1(6)7/h2-3,5,7,10,14-15H,4,6,8-9H2,1H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).