7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide

C20H21N4O4S+ — CID 74782483

IUPAC7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCN1C(=O)C2C=C(C(=O)NC3CCSC3=O)[N+](Cc3ccccc3)=C2N(C)C1=O
InChIInChI=1S/C20H20N4O4S/c1-22-17-13(18(26)23(2)20(22)28)10-15(16(25)21-14-8-9-29-19(14)27)24(17)11-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,11H2,1-2H3/p+1
InChIKeyHKYITEQCLZPBPT-UHFFFAOYSA-O
MW413.48 g/mol
LogP0.78
Rot. Bonds4

About 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide

7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (PubChem CID 74782483) has the molecular formula C20H21N4O4S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
PubChem CID74782483
Molecular FormulaC20H21N4O4S+
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCN1C(=O)C2C=C(C(=O)NC3CCSC3=O)[N+](Cc3ccccc3)=C2N(C)C1=O
InChIInChI=1S/C20H20N4O4S/c1-22-17-13(18(26)23(2)20(22)28)10-15(16(25)21-14-8-9-29-19(14)27)24(17)11-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,11H2,1-2H3/p+1
InChIKeyHKYITEQCLZPBPT-UHFFFAOYSA-O
XLogP0.78
TPSA89.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The IUPAC name of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (CID 74782483) is 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The canonical SMILES for 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is CN1C(=O)C2C=C(C(=O)NC3CCSC3=O)[N+](Cc3ccccc3)=C2N(C)C1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The InChIKey is HKYITEQCLZPBPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O4S/c1-22-17-13(18(26)23(2)20(22)28)10-15(16(25)21-14-8-9-29-19(14)27)24(17)11-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,11H2,1-2H3/p+1.
What are the key properties of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-2,4-dioxo-N-(2-oxothiolan-3-yl)-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is sourced from PubChem (CID 74782483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).