(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H19N3O2S — CID 124795820

IUPAC(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1cccc(CN2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2cccs2)n1
InChIInChI=1S/C18H19N3O2S/c1-12-4-2-5-13(19-12)11-21-14-7-8-20(15(14)10-17(21)22)18(23)16-6-3-9-24-16/h2-6,9,14-15H,7-8,10-11H2,1H3/t14-,15+/m1/s1
InChIKeySBHFWWCSNHIEQN-CABCVRRESA-N
MW341.44 g/mol
LogP2.47
Rot. Bonds3

About (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124795820) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID124795820
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1cccc(CN2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2cccs2)n1
InChIInChI=1S/C18H19N3O2S/c1-12-4-2-5-13(19-12)11-21-14-7-8-20(15(14)10-17(21)22)18(23)16-6-3-9-24-16/h2-6,9,14-15H,7-8,10-11H2,1H3/t14-,15+/m1/s1
InChIKeySBHFWWCSNHIEQN-CABCVRRESA-N
XLogP2.47
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127023026
(3aS,6aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833279
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806845
1-cyclopropylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690004
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155826023
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458832
(3aS,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377134
(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124794766
(3aR,6aS)-1-(3-methylthiophene-2-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386371
1-(3-methyl-1,2-oxazole-4-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078163
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(thiophene-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379218

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 124795820) is (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1cccc(CN2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2cccs2)n1.
What is the InChIKey of (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SBHFWWCSNHIEQN-CABCVRRESA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-4-2-5-13(19-12)11-21-14-7-8-20(15(14)10-17(21)22)18(23)16-6-3-9-24-16/h2-6,9,14-15H,7-8,10-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 341.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124795820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).