2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C26H22ClN5O4S — CID 172653118

About 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 172653118) has the molecular formula C26H22ClN5O4S and a molecular weight of 536.01 g/mol. Its IUPAC name is 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
• PubChem CID: 172653118
• Molecular Formula: C26H22ClN5O4S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(Nc2nc(N3CCc4oc(-c5ccc(Cl)cc5)nc4C3)nc3c2S(=O)CC3)cc1
• InChI: InChI=1S/C26H22ClN5O4S/c27-17-5-3-16(4-6-17)25-29-20-14-32(11-9-21(20)36-25)26-30-19-10-12-37(35)23(19)24(31-26)28-18-7-1-15(2-8-18)13-22(33)34/h1-8H,9-14H2,(H,33,34)(H,28,30,31)
• InChIKey: DPYZPARTGQUCAP-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 172653118) is 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(N3CCc4oc(-c5ccc(Cl)cc5)nc4C3)nc3c2S(=O)CC3)cc1.

What is the InChIKey of 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

The InChIKey is DPYZPARTGQUCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O4S/c27-17-5-3-16(4-6-17)25-29-20-14-32(11-9-21(20)36-25)26-30-19-10-12-37(35)23(19)24(31-26)28-18-7-1-15(2-8-18)13-22(33)34/h1-8H,9-14H2,(H,33,34)(H,28,30,31).

What are the key properties of 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 536.01 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 172653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).