2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid

C17H19N3O5S — CID 7156587

IUPAC2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CSCC(=O)O)[C@@H]3C2=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-10-2-4-11(5-3-10)20-16(24)15-12(18-17(20)25)6-7-19(15)13(21)8-26-9-14(22)23/h2-5,12,15H,6-9H2,1H3,(H,18,25)(H,22,23)/t12-,15+/m1/s1
InChIKeyKFADFXAWSJLIBQ-DOMZBBRYSA-N
MW377.42 g/mol
LogP0.84
Rot. Bonds5

About 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 7156587) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID7156587
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CSCC(=O)O)[C@@H]3C2=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-10-2-4-11(5-3-10)20-16(24)15-12(18-17(20)25)6-7-19(15)13(21)8-26-9-14(22)23/h2-5,12,15H,6-9H2,1H3,(H,18,25)(H,22,23)/t12-,15+/m1/s1
InChIKeyKFADFXAWSJLIBQ-DOMZBBRYSA-N
XLogP0.84
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid (CID 7156587) is 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid is Cc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CSCC(=O)O)[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KFADFXAWSJLIBQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-2-4-11(5-3-10)20-16(24)15-12(18-17(20)25)6-7-19(15)13(21)8-26-9-14(22)23/h2-5,12,15H,6-9H2,1H3,(H,18,25)(H,22,23)/t12-,15+/m1/s1.
What are the key properties of 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 377.42 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 7156587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).