N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

C16H13N3O3S — CID 171130671

IUPACN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C16H13N3O3S/c20-13(6-5-11-3-2-10-23-11)17-8-9-19-15(21)12-4-1-7-18-14(12)16(19)22/h1-7,10H,8-9H2,(H,17,20)
InChIKeyRPCOVNDRZIOXED-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.57
Rot. Bonds5

About N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide

N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 171130671) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID171130671
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C16H13N3O3S/c20-13(6-5-11-3-2-10-23-11)17-8-9-19-15(21)12-4-1-7-18-14(12)16(19)22/h1-7,10H,8-9H2,(H,17,20)
InChIKeyRPCOVNDRZIOXED-UHFFFAOYSA-N
XLogP1.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 171130671) is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NCCN1C(=O)c2cccnc2C1=O.
What is the InChIKey of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is RPCOVNDRZIOXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-13(6-5-11-3-2-10-23-11)17-8-9-19-15(21)12-4-1-7-18-14(12)16(19)22/h1-7,10H,8-9H2,(H,17,20).
What are the key properties of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide?
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 327.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 171130671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).