(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one

C17H25N3OS — CID 176557701

IUPAC(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one
SMILESCc1ccc(N2CC3CN(C(=O)/C=C/CN(C)C)CC3C2)s1
InChIInChI=1S/C17H25N3OS/c1-13-6-7-17(22-13)20-11-14-9-19(10-15(14)12-20)16(21)5-4-8-18(2)3/h4-7,14-15H,8-12H2,1-3H3/b5-4+
InChIKeyKLACORXJJPFFMN-SNAWJCMRSA-N
MW319.47 g/mol
LogP2.07
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one (PubChem CID 176557701) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one
PubChem CID176557701
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one
SMILESCc1ccc(N2CC3CN(C(=O)/C=C/CN(C)C)CC3C2)s1
InChIInChI=1S/C17H25N3OS/c1-13-6-7-17(22-13)20-11-14-9-19(10-15(14)12-20)16(21)5-4-8-18(2)3/h4-7,14-15H,8-12H2,1-3H3/b5-4+
InChIKeyKLACORXJJPFFMN-SNAWJCMRSA-N
XLogP2.07
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one (CID 176557701) is (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one is Cc1ccc(N2CC3CN(C(=O)/C=C/CN(C)C)CC3C2)s1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one?
The InChIKey is KLACORXJJPFFMN-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-13-6-7-17(22-13)20-11-14-9-19(10-15(14)12-20)16(21)5-4-8-18(2)3/h4-7,14-15H,8-12H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one has a molecular weight of 319.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[2-(5-methylthiophen-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]but-2-en-1-one is sourced from PubChem (CID 176557701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).