5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

C18H12ClF2N5O2S — CID 66673728

IUPAC5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2C1CNCC2c1nc(-c2cc(F)c(Cl)cc2F)nc2ccsc12
InChIInChI=1S/C18H12ClF2N5O2S/c19-8-4-9(20)7(3-10(8)21)16-23-11-1-2-29-15(11)14(24-16)12-5-22-6-13-17(27)25-18(28)26(12)13/h1-4,12-13,22H,5-6H2,(H,25,27,28)
InChIKeyNEEIQTSYYVTKHU-UHFFFAOYSA-N
MW435.84 g/mol
LogP2.85
Rot. Bonds2

About 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 66673728) has the molecular formula C18H12ClF2N5O2S and a molecular weight of 435.84 g/mol. Its IUPAC name is 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
PubChem CID66673728
Molecular FormulaC18H12ClF2N5O2S
Molecular Weight435.84 g/mol
Exact Mass435.04
IUPAC Name5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2C1CNCC2c1nc(-c2cc(F)c(Cl)cc2F)nc2ccsc12
InChIInChI=1S/C18H12ClF2N5O2S/c19-8-4-9(20)7(3-10(8)21)16-23-11-1-2-29-15(11)14(24-16)12-5-22-6-13-17(27)25-18(28)26(12)13/h1-4,12-13,22H,5-6H2,(H,25,27,28)
InChIKeyNEEIQTSYYVTKHU-UHFFFAOYSA-N
XLogP2.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (CID 66673728) is 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is O=C1NC(=O)N2C1CNCC2c1nc(-c2cc(F)c(Cl)cc2F)nc2ccsc12.
What is the InChIKey of 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is NEEIQTSYYVTKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2S/c19-8-4-9(20)7(3-10(8)21)16-23-11-1-2-29-15(11)14(24-16)12-5-22-6-13-17(27)25-18(28)26(12)13/h1-4,12-13,22H,5-6H2,(H,25,27,28).
What are the key properties of 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?
5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 435.84 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 66673728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).