[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate

C26H22ClF2N3O5S — CID 44539370

IUPAC[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1
InChIInChI=1S/C26H22ClF2N3O5S/c1-35-20-8-17(6-7-19(20)36-13-25(37-22(33)10-30)11-26(28,29)12-25)32-14-31-18-9-21(38-23(18)24(32)34)15-2-4-16(27)5-3-15/h2-9,14H,10-13,30H2,1H3
InChIKeyOWIXZIXVALRNNV-UHFFFAOYSA-N
MW561.99 g/mol
LogP4.82
Rot. Bonds8

About [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate

[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate (PubChem CID 44539370) has the molecular formula C26H22ClF2N3O5S and a molecular weight of 561.99 g/mol. Its IUPAC name is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate.

Molecular Properties

Compound Name[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
PubChem CID44539370
Molecular FormulaC26H22ClF2N3O5S
Molecular Weight561.99 g/mol
Exact Mass561.09
IUPAC Name[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1
InChIInChI=1S/C26H22ClF2N3O5S/c1-35-20-8-17(6-7-19(20)36-13-25(37-22(33)10-30)11-26(28,29)12-25)32-14-31-18-9-21(38-23(18)24(32)34)15-2-4-16(27)5-3-15/h2-9,14H,10-13,30H2,1H3
InChIKeyOWIXZIXVALRNNV-UHFFFAOYSA-N
XLogP4.82
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.99
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate with MolForge

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Related Compounds

6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 9826520
Bms-830216
CID 44539266
6-(4-Methoxyphenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 44416336
3-[3-Methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 10225681
6-(4-chlorophenyl)-3-[(2S)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994137
6-(4-chlorophenyl)-3-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indol-5-yl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 11994138
6-(4-Chlorophenyl)-3-[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
CID 11995443
6-(4-chlorophenyl)-3-[(2R)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]thieno[3,2-d]pyrimidin-4-one
CID 11995444
(R)-6-(4-chlorophenyl)-3-(2-(cyclopentylmethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 11995445
6-(4-chlorophenyl)-3-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 16718619
6-(4-Fluorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 44416314
(r)-6-(4-Chlorophenyl)-3-(4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3h)-one
CID 44476451

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
The IUPAC name of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate (CID 44539370) is [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate.
What is the SMILES notation for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
The canonical SMILES for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OC(=O)CN)CC(F)(F)C1.
What is the InChIKey of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
The InChIKey is OWIXZIXVALRNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N3O5S/c1-35-20-8-17(6-7-19(20)36-13-25(37-22(33)10-30)11-26(28,29)12-25)32-14-31-18-9-21(38-23(18)24(32)34)15-2-4-16(27)5-3-15/h2-9,14H,10-13,30H2,1H3.
What are the key properties of [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate?
[1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate has a molecular weight of 561.99 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate is sourced from PubChem (CID 44539370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).