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

C23H23N4O3S+ — CID 74782449

IUPAC7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCSc1ccccc1NC(=O)C1=CC2C(=O)N(C)C(=O)N(C)C2=[N+]1Cc1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-25-21-16(22(29)26(2)23(25)30)13-18(27(21)14-15-9-5-4-6-10-15)20(28)24-17-11-7-8-12-19(17)31-3/h4-13,16H,14H2,1-3H3/p+1
InChIKeyHWYIXVSUOBRZEM-UHFFFAOYSA-O
MW435.53 g/mol
LogP3.00
Rot. Bonds5

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

7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (PubChem CID 74782449) has the molecular formula C23H23N4O3S+ and a molecular weight of 435.53 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
PubChem CID74782449
Molecular FormulaC23H23N4O3S+
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCSc1ccccc1NC(=O)C1=CC2C(=O)N(C)C(=O)N(C)C2=[N+]1Cc1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-25-21-16(22(29)26(2)23(25)30)13-18(27(21)14-15-9-5-4-6-10-15)20(28)24-17-11-7-8-12-19(17)31-3/h4-13,16H,14H2,1-3H3/p+1
InChIKeyHWYIXVSUOBRZEM-UHFFFAOYSA-O
XLogP3.00
TPSA72.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The IUPAC name of 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (CID 74782449) is 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The canonical SMILES for 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is CSc1ccccc1NC(=O)C1=CC2C(=O)N(C)C(=O)N(C)C2=[N+]1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The InChIKey is HWYIXVSUOBRZEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O3S/c1-25-21-16(22(29)26(2)23(25)30)13-18(27(21)14-15-9-5-4-6-10-15)20(28)24-17-11-7-8-12-19(17)31-3/h4-13,16H,14H2,1-3H3/p+1.
What are the key properties of 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-N-(2-methylsulfanylphenyl)-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is sourced from PubChem (CID 74782449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).