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

C16H17Cl3F2N4O2S — CID 67198809

IUPAC2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride
SMILESCl.Cl.O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCNCC3)c2C1
InChIInChI=1S/C16H15ClF2N4O2S.2ClH/c17-11-6-12(18)9(5-13(11)19)15-21-14-8-26(24,25)7-10(14)16(22-15)23-3-1-20-2-4-23;;/h5-6,20H,1-4,7-8H2;2*1H
InChIKeyOCSXCJZODJDHNK-UHFFFAOYSA-N
MW473.76 g/mol
LogP2.76
Rot. Bonds2

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

2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride (PubChem CID 67198809) has the molecular formula C16H17Cl3F2N4O2S and a molecular weight of 473.76 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride
PubChem CID67198809
Molecular FormulaC16H17Cl3F2N4O2S
Molecular Weight473.76 g/mol
Exact Mass472.01
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride
SMILESCl.Cl.O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCNCC3)c2C1
InChIInChI=1S/C16H15ClF2N4O2S.2ClH/c17-11-6-12(18)9(5-13(11)19)15-21-14-8-26(24,25)7-10(14)16(22-15)23-3-1-20-2-4-23;;/h5-6,20H,1-4,7-8H2;2*1H
InChIKeyOCSXCJZODJDHNK-UHFFFAOYSA-N
XLogP2.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride (CID 67198809) is 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride is Cl.Cl.O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCNCC3)c2C1.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride?
The InChIKey is OCSXCJZODJDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O2S.2ClH/c17-11-6-12(18)9(5-13(11)19)15-21-14-8-26(24,25)7-10(14)16(22-15)23-3-1-20-2-4-23;;/h5-6,20H,1-4,7-8H2;2*1H.
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride?
2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride has a molecular weight of 473.76 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-4-piperazin-1-yl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide;dihydrochloride is sourced from PubChem (CID 67198809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).