[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate

C24H22ClN2O7PS — CID 44539266

IUPAC[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1
InChIInChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1
InChIKeyYDTUJCNTIMWHPJ-NRFANRHFSA-N
MW548.94 g/mol
LogP5.04
Rot. Bonds9

About [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate

[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate (PubChem CID 44539266) has the molecular formula C24H22ClN2O7PS and a molecular weight of 548.94 g/mol. Its IUPAC name is [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate
PubChem CID44539266
Molecular FormulaC24H22ClN2O7PS
Molecular Weight548.94 g/mol
Exact Mass548.06
IUPAC Name[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1
InChIInChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1
InChIKeyYDTUJCNTIMWHPJ-NRFANRHFSA-N
XLogP5.04
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
6-(4-chlorophenyl)-3-(4-((3,3-difluoro-1-hydroxycyclobutyl)methoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 57988809

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate?
The IUPAC name of [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate (CID 44539266) is [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate.
What is the SMILES notation for [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate?
The canonical SMILES for [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](OP(=O)(O)O)C1CC1.
What is the InChIKey of [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate?
The InChIKey is YDTUJCNTIMWHPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1.
What are the key properties of [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate?
[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate has a molecular weight of 548.94 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate is sourced from PubChem (CID 44539266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).