6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one

C26H25ClFN3OS — CID 59239852

IUPAC6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1)N1CC[C@H](F)C1
InChIInChI=1S/C26H25ClFN3OS/c1-17(30-13-11-22(28)15-30)19-4-2-18(3-5-19)10-12-31-16-29-23-14-24(33-25(23)26(31)32)20-6-8-21(27)9-7-20/h2-9,14,16-17,22H,10-13,15H2,1H3/t17?,22-/m0/s1
InChIKeyINDUNMAMYAIWCS-UGNFMNBCSA-N
MW482.02 g/mol
LogP6.13
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 59239852) has the molecular formula C26H25ClFN3OS and a molecular weight of 482.02 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID59239852
Molecular FormulaC26H25ClFN3OS
Molecular Weight482.02 g/mol
Exact Mass481.14
IUPAC Name6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1)N1CC[C@H](F)C1
InChIInChI=1S/C26H25ClFN3OS/c1-17(30-13-11-22(28)15-30)19-4-2-18(3-5-19)10-12-31-16-29-23-14-24(33-25(23)26(31)32)20-6-8-21(27)9-7-20/h2-9,14,16-17,22H,10-13,15H2,1H3/t17?,22-/m0/s1
InChIKeyINDUNMAMYAIWCS-UGNFMNBCSA-N
XLogP6.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one (CID 59239852) is 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one is CC(c1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1)N1CC[C@H](F)C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is INDUNMAMYAIWCS-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H25ClFN3OS/c1-17(30-13-11-22(28)15-30)19-4-2-18(3-5-19)10-12-31-16-29-23-14-24(33-25(23)26(31)32)20-6-8-21(27)9-7-20/h2-9,14,16-17,22H,10-13,15H2,1H3/t17?,22-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 482.02 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 59239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).