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

C16H16FN3O5S — CID 7156702

IUPAC2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C16H16FN3O5S/c17-9-1-3-10(4-2-9)20-15(24)14-11(18-16(20)25)5-6-19(14)12(21)7-26-8-13(22)23/h1-4,11,14H,5-8H2,(H,18,25)(H,22,23)/t11-,14+/m1/s1
InChIKeyLCQAQALEMVMZAC-RISCZKNCSA-N
MW381.39 g/mol
LogP0.67
Rot. Bonds5

About 2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-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-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 7156702) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-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-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID7156702
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C16H16FN3O5S/c17-9-1-3-10(4-2-9)20-15(24)14-11(18-16(20)25)5-6-19(14)12(21)7-26-8-13(22)23/h1-4,11,14H,5-8H2,(H,18,25)(H,22,23)/t11-,14+/m1/s1
InChIKeyLCQAQALEMVMZAC-RISCZKNCSA-N
XLogP0.67
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-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-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid (CID 7156702) is 2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of 2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LCQAQALEMVMZAC-RISCZKNCSA-N. The full InChI is InChI=1S/C16H16FN3O5S/c17-9-1-3-10(4-2-9)20-15(24)14-11(18-16(20)25)5-6-19(14)12(21)7-26-8-13(22)23/h1-4,11,14H,5-8H2,(H,18,25)(H,22,23)/t11-,14+/m1/s1.
What are the key properties of 2-[2-[(4aS,7aR)-3-(4-fluorophenyl)-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-fluorophenyl)-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 381.39 g/mol, XLogP of 0.67, 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-fluorophenyl)-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 7156702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).