4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide

C18H17F3N4O3S — CID 70865452

IUPAC4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(O)cc1)NCC(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)10-23-14(27)2-1-9-29-17-24-13-7-8-22-15(13)16(28)25(17)11-3-5-12(26)6-4-11/h3-8,22,26H,1-2,9-10H2,(H,23,27)
InChIKeyNIKKBQMYUSFSRC-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.97
Rot. Bonds7

About 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide

4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 70865452) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID70865452
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(O)cc1)NCC(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)10-23-14(27)2-1-9-29-17-24-13-7-8-22-15(13)16(28)25(17)11-3-5-12(26)6-4-11/h3-8,22,26H,1-2,9-10H2,(H,23,27)
InChIKeyNIKKBQMYUSFSRC-UHFFFAOYSA-N
XLogP2.97
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide (CID 70865452) is 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide is O=C(CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(O)cc1)NCC(F)(F)F.
What is the InChIKey of 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is NIKKBQMYUSFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)10-23-14(27)2-1-9-29-17-24-13-7-8-22-15(13)16(28)25(17)11-3-5-12(26)6-4-11/h3-8,22,26H,1-2,9-10H2,(H,23,27).
What are the key properties of 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide?
4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 426.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-hydroxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 70865452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).