[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone

C24H27N3OS — CID 69149957

IUPAC[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone
SMILESN[C@@H](CCN1CC2CN(C(=O)c3csc4ccccc34)CC2C1)c1ccccc1
InChIInChI=1S/C24H27N3OS/c25-22(17-6-2-1-3-7-17)10-11-26-12-18-14-27(15-19(18)13-26)24(28)21-16-29-23-9-5-4-8-20(21)23/h1-9,16,18-19,22H,10-15,25H2/t18?,19?,22-/m0/s1
InChIKeyFYNFJTUZDGNBOC-AJTFCVKESA-N
MW405.57 g/mol
LogP4.00
Rot. Bonds5

About [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone (PubChem CID 69149957) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone
PubChem CID69149957
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone
SMILESN[C@@H](CCN1CC2CN(C(=O)c3csc4ccccc34)CC2C1)c1ccccc1
InChIInChI=1S/C24H27N3OS/c25-22(17-6-2-1-3-7-17)10-11-26-12-18-14-27(15-19(18)13-26)24(28)21-16-29-23-9-5-4-8-20(21)23/h1-9,16,18-19,22H,10-15,25H2/t18?,19?,22-/m0/s1
InChIKeyFYNFJTUZDGNBOC-AJTFCVKESA-N
XLogP4.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methoxyphenyl)methanone
CID 69148060
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dichlorophenyl)methanone
CID 69147102
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
CID 69149268
N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
CID 69147922
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80661319
1-benzothiophen-3-yl-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937282
1-benzothiophen-3-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 154738823
1-benzothiophen-3-yl-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55185518
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124700764
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone?
The IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone (CID 69149957) is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone?
The canonical SMILES for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone is N[C@@H](CCN1CC2CN(C(=O)c3csc4ccccc34)CC2C1)c1ccccc1.
What is the InChIKey of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone?
The InChIKey is FYNFJTUZDGNBOC-AJTFCVKESA-N. The full InChI is InChI=1S/C24H27N3OS/c25-22(17-6-2-1-3-7-17)10-11-26-12-18-14-27(15-19(18)13-26)24(28)21-16-29-23-9-5-4-8-20(21)23/h1-9,16,18-19,22H,10-15,25H2/t18?,19?,22-/m0/s1.
What are the key properties of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone?
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone has a molecular weight of 405.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 69149957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).