2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

C17H16ClF2N3O2S — CID 173149831

IUPAC2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCCCC3)c2C1
InChIInChI=1S/C17H16ClF2N3O2S/c18-12-7-13(19)10(6-14(12)20)16-21-15-9-26(24,25)8-11(15)17(22-16)23-4-2-1-3-5-23/h6-7H,1-5,8-9H2
InChIKeySHWJMLVFUMINTN-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.49
Rot. Bonds2

About 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (PubChem CID 173149831) has the molecular formula C17H16ClF2N3O2S and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
PubChem CID173149831
Molecular FormulaC17H16ClF2N3O2S
Molecular Weight399.85 g/mol
Exact Mass399.06
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCCCC3)c2C1
InChIInChI=1S/C17H16ClF2N3O2S/c18-12-7-13(19)10(6-14(12)20)16-21-15-9-26(24,25)8-11(15)17(22-16)23-4-2-1-3-5-23/h6-7H,1-5,8-9H2
InChIKeySHWJMLVFUMINTN-UHFFFAOYSA-N
XLogP3.49
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (CID 173149831) is 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCCCC3)c2C1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The InChIKey is SHWJMLVFUMINTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2S/c18-12-7-13(19)10(6-14(12)20)16-21-15-9-26(24,25)8-11(15)17(22-16)23-4-2-1-3-5-23/h6-7H,1-5,8-9H2.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide has a molecular weight of 399.85 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-4-piperidin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is sourced from PubChem (CID 173149831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).