(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride

C18H19Cl2F2N3O4S — CID 67197807

IUPAC(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride
SMILESCl.O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CC[C@@H](O)[C@@H](O)CC3)c2C1
InChIInChI=1S/C18H18ClF2N3O4S.ClH/c19-11-6-12(20)9(5-13(11)21)17-22-14-8-29(27,28)7-10(14)18(23-17)24-3-1-15(25)16(26)2-4-24;/h5-6,15-16,25-26H,1-4,7-8H2;1H/t15-,16+;
InChIKeyWKQMJVUOPJKGMB-FAESNJTISA-N
MW482.34 g/mol
LogP2.25
Rot. Bonds2

About (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride

(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride (PubChem CID 67197807) has the molecular formula C18H19Cl2F2N3O4S and a molecular weight of 482.34 g/mol. Its IUPAC name is (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride.

Molecular Properties

Compound Name(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride
PubChem CID67197807
Molecular FormulaC18H19Cl2F2N3O4S
Molecular Weight482.34 g/mol
Exact Mass481.04
IUPAC Name(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride
SMILESCl.O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CC[C@@H](O)[C@@H](O)CC3)c2C1
InChIInChI=1S/C18H18ClF2N3O4S.ClH/c19-11-6-12(20)9(5-13(11)21)17-22-14-8-29(27,28)7-10(14)18(23-17)24-3-1-15(25)16(26)2-4-24;/h5-6,15-16,25-26H,1-4,7-8H2;1H/t15-,16+;
InChIKeyWKQMJVUOPJKGMB-FAESNJTISA-N
XLogP2.25
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride?
The IUPAC name of (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride (CID 67197807) is (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride.
What is the SMILES notation for (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride?
The canonical SMILES for (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride is Cl.O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CC[C@@H](O)[C@@H](O)CC3)c2C1.
What is the InChIKey of (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride?
The InChIKey is WKQMJVUOPJKGMB-FAESNJTISA-N. The full InChI is InChI=1S/C18H18ClF2N3O4S.ClH/c19-11-6-12(20)9(5-13(11)21)17-22-14-8-29(27,28)7-10(14)18(23-17)24-3-1-15(25)16(26)2-4-24;/h5-6,15-16,25-26H,1-4,7-8H2;1H/t15-,16+;.
What are the key properties of (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride?
(4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride has a molecular weight of 482.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]azepane-4,5-diol;hydrochloride is sourced from PubChem (CID 67197807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).