2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C17H23N3O2S — CID 176557567

IUPAC2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(N2CC3CN(C(=O)/C=C/CN(C)C)CC3C2=O)s1
InChIInChI=1S/C17H23N3O2S/c1-12-6-7-16(23-12)20-10-13-9-19(11-14(13)17(20)22)15(21)5-4-8-18(2)3/h4-7,13-14H,8-11H2,1-3H3/b5-4+
InChIKeyHKYOGJIKEHRHTI-SNAWJCMRSA-N
MW333.46 g/mol
LogP1.60
Rot. Bonds4

About 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 176557567) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID176557567
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1ccc(N2CC3CN(C(=O)/C=C/CN(C)C)CC3C2=O)s1
InChIInChI=1S/C17H23N3O2S/c1-12-6-7-16(23-12)20-10-13-9-19(11-14(13)17(20)22)15(21)5-4-8-18(2)3/h4-7,13-14H,8-11H2,1-3H3/b5-4+
InChIKeyHKYOGJIKEHRHTI-SNAWJCMRSA-N
XLogP1.60
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 176557567) is 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1ccc(N2CC3CN(C(=O)/C=C/CN(C)C)CC3C2=O)s1.
What is the InChIKey of 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is HKYOGJIKEHRHTI-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-6-7-16(23-12)20-10-13-9-19(11-14(13)17(20)22)15(21)5-4-8-18(2)3/h4-7,13-14H,8-11H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 333.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(dimethylamino)but-2-enoyl]-5-(5-methylthiophen-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 176557567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).