(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C14H15N3OS2 — CID 97378470

IUPAC(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@@H]2[C@H](CCN2Cc2nccs2)N1c1ccsc1
InChIInChI=1S/C14H15N3OS2/c18-14-7-12-11(17(14)10-2-5-19-9-10)1-4-16(12)8-13-15-3-6-20-13/h2-3,5-6,9,11-12H,1,4,7-8H2/t11-,12+/m0/s1
InChIKeyHPYVBVIQTMMUNU-NWDGAFQWSA-N
MW305.43 g/mol
LogP2.58
Rot. Bonds3

About (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378470) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378470
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@@H]2[C@H](CCN2Cc2nccs2)N1c1ccsc1
InChIInChI=1S/C14H15N3OS2/c18-14-7-12-11(17(14)10-2-5-19-9-10)1-4-16(12)8-13-15-3-6-20-13/h2-3,5-6,9,11-12H,1,4,7-8H2/t11-,12+/m0/s1
InChIKeyHPYVBVIQTMMUNU-NWDGAFQWSA-N
XLogP2.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378470) is (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@@H]2[C@H](CCN2Cc2nccs2)N1c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is HPYVBVIQTMMUNU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15N3OS2/c18-14-7-12-11(17(14)10-2-5-19-9-10)1-4-16(12)8-13-15-3-6-20-13/h2-3,5-6,9,11-12H,1,4,7-8H2/t11-,12+/m0/s1.
What are the key properties of (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 305.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).