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

C16H18N2OS2 — CID 97376782

IUPAC(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@H]3CN(c4ccsc4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C16H18N2OS2/c1-11-2-3-14(21-11)8-17-6-12-7-18(13-4-5-20-10-13)16(19)15(12)9-17/h2-5,10,12,15H,6-9H2,1H3/t12-,15-/m0/s1
InChIKeyBPXZAQLAJVSWFD-WFASDCNBSA-N
MW318.47 g/mol
LogP3.21
Rot. Bonds3

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

(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376782) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376782
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(CN2C[C@H]3CN(c4ccsc4)C(=O)[C@H]3C2)s1
InChIInChI=1S/C16H18N2OS2/c1-11-2-3-14(21-11)8-17-6-12-7-18(13-4-5-20-10-13)16(19)15(12)9-17/h2-5,10,12,15H,6-9H2,1H3/t12-,15-/m0/s1
InChIKeyBPXZAQLAJVSWFD-WFASDCNBSA-N
XLogP3.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376782) is (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1ccc(CN2C[C@H]3CN(c4ccsc4)C(=O)[C@H]3C2)s1.
What is the InChIKey of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is BPXZAQLAJVSWFD-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-11-2-3-14(21-11)8-17-6-12-7-18(13-4-5-20-10-13)16(19)15(12)9-17/h2-5,10,12,15H,6-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 318.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).