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

C16H16N2O3S — CID 97378477

IUPAC(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1occc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C16H16N2O3S/c1-10-12(3-6-21-10)16(20)17-5-2-13-14(17)8-15(19)18(13)11-4-7-22-9-11/h3-4,6-7,9,13-14H,2,5,8H2,1H3/t13-,14+/m0/s1
InChIKeyUMTRWLXALQXAMH-UONOGXRCSA-N
MW316.38 g/mol
LogP2.67
Rot. Bonds2

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

(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378477) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378477
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1occc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1
InChIInChI=1S/C16H16N2O3S/c1-10-12(3-6-21-10)16(20)17-5-2-13-14(17)8-15(19)18(13)11-4-7-22-9-11/h3-4,6-7,9,13-14H,2,5,8H2,1H3/t13-,14+/m0/s1
InChIKeyUMTRWLXALQXAMH-UONOGXRCSA-N
XLogP2.67
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-1-(2-methylbenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777156
(3aR,6aS)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124893542
(3aR,6aS)-1-(5-methylpyrazine-2-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124913216
(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97403914
(3aS,6aR)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386390
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378431
4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777155
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(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155853764
[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97484389

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378477) is (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-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-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1occc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is UMTRWLXALQXAMH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-12(3-6-21-10)16(20)17-5-2-13-14(17)8-15(19)18(13)11-4-7-22-9-11/h3-4,6-7,9,13-14H,2,5,8H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 316.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(2-methylfuran-3-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).