(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C19H20N2O2S — CID 124802171

IUPAC(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C(Cc1cccs1)N1CC[C@@H]2[C@H]1CCC(=O)N2c1ccccc1
InChIInChI=1S/C19H20N2O2S/c22-18-9-8-16-17(21(18)14-5-2-1-3-6-14)10-11-20(16)19(23)13-15-7-4-12-24-15/h1-7,12,16-17H,8-11,13H2/t16-,17-/m1/s1
InChIKeyMWHWVKXJUVSNAM-IAGOWNOFSA-N
MW340.45 g/mol
LogP3.09
Rot. Bonds3

About (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124802171) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124802171
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C(Cc1cccs1)N1CC[C@@H]2[C@H]1CCC(=O)N2c1ccccc1
InChIInChI=1S/C19H20N2O2S/c22-18-9-8-16-17(21(18)14-5-2-1-3-6-14)10-11-20(16)19(23)13-15-7-4-12-24-15/h1-7,12,16-17H,8-11,13H2/t16-,17-/m1/s1
InChIKeyMWHWVKXJUVSNAM-IAGOWNOFSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aR)-1-(2-methoxyacetyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422960
1-phenyl-5-[4-(thiophen-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110628433
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155835276
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 113004944
3-[(3aR,7aR)-5-oxo-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carbonyl]benzonitrile
CID 124784609
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
(3aR,7aR)-4-phenyl-1-(thiophen-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379352
3-phenyl-4-(2-thiophen-2-ylacetyl)piperazin-2-one
CID 110644588

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124802171) is (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C(Cc1cccs1)N1CC[C@@H]2[C@H]1CCC(=O)N2c1ccccc1.
What is the InChIKey of (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is MWHWVKXJUVSNAM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-18-9-8-16-17(21(18)14-5-2-1-3-6-14)10-11-20(16)19(23)13-15-7-4-12-24-15/h1-7,12,16-17H,8-11,13H2/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 340.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-phenyl-1-(2-thiophen-2-ylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).