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

C18H12ClF2N5O2S — CID 66673727

IUPAC7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2CCN(c3nc(-c4cc(F)c(Cl)cc4F)nc4ccsc34)CC12
InChIInChI=1S/C18H12ClF2N5O2S/c19-9-6-10(20)8(5-11(9)21)15-22-12-1-4-29-14(12)16(23-15)25-2-3-26-13(7-25)17(27)24-18(26)28/h1,4-6,13H,2-3,7H2,(H,24,27,28)
InChIKeyCPYDZCUFAKTEPA-UHFFFAOYSA-N
MW435.84 g/mol
LogP3.03
Rot. Bonds2

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

7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 66673727) has the molecular formula C18H12ClF2N5O2S and a molecular weight of 435.84 g/mol. Its IUPAC name is 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID66673727
Molecular FormulaC18H12ClF2N5O2S
Molecular Weight435.84 g/mol
Exact Mass435.04
IUPAC Name7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)N2CCN(c3nc(-c4cc(F)c(Cl)cc4F)nc4ccsc34)CC12
InChIInChI=1S/C18H12ClF2N5O2S/c19-9-6-10(20)8(5-11(9)21)15-22-12-1-4-29-14(12)16(23-15)25-2-3-26-13(7-25)17(27)24-18(26)28/h1,4-6,13H,2-3,7H2,(H,24,27,28)
InChIKeyCPYDZCUFAKTEPA-UHFFFAOYSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
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 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 66673727) is 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is O=C1NC(=O)N2CCN(c3nc(-c4cc(F)c(Cl)cc4F)nc4ccsc34)CC12.
What is the InChIKey of 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is CPYDZCUFAKTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2S/c19-9-6-10(20)8(5-11(9)21)15-22-12-1-4-29-14(12)16(23-15)25-2-3-26-13(7-25)17(27)24-18(26)28/h1,4-6,13H,2-3,7H2,(H,24,27,28).
What are the key properties of 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 435.84 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 66673727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).