(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C26H28ClN3O4S — CID 511085

IUPAC(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1c(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H28ClN3O4S/c1-13-17-12-16(27)7-8-20(17)35-22(13)26(34)28-10-3-4-19(28)25(33)29-11-9-18-21(29)14(2)23(31)30(18)24(32)15-5-6-15/h7-8,12,14-15,18-19,21H,3-6,9-11H2,1-2H3/t14-,18-,19-,21+/m0/s1
InChIKeyJRQWCOUDMNNTQH-CMBBURJTSA-N
MW514.05 g/mol
LogP3.85
Rot. Bonds3

About (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 511085) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID511085
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1c(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H28ClN3O4S/c1-13-17-12-16(27)7-8-20(17)35-22(13)26(34)28-10-3-4-19(28)25(33)29-11-9-18-21(29)14(2)23(31)30(18)24(32)15-5-6-15/h7-8,12,14-15,18-19,21H,3-6,9-11H2,1-2H3/t14-,18-,19-,21+/m0/s1
InChIKeyJRQWCOUDMNNTQH-CMBBURJTSA-N
XLogP3.85
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 6481326
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
[(2R)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97002963
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
(3S,6S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95585455
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 94103130
(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212
1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 511085) is (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1c(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)sc2ccc(Cl)cc12.
What is the InChIKey of (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is JRQWCOUDMNNTQH-CMBBURJTSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-13-17-12-16(27)7-8-20(17)35-22(13)26(34)28-10-3-4-19(28)25(33)29-11-9-18-21(29)14(2)23(31)30(18)24(32)15-5-6-15/h7-8,12,14-15,18-19,21H,3-6,9-11H2,1-2H3/t14-,18-,19-,21+/m0/s1.
What are the key properties of (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 514.05 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 511085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).