1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one

C29H35FN4O7S — CID 129101236

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N([C@H]2CCNC2O)C1O)OC1CCC(O)CC1
InChIInChI=1S/C29H35FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,25,29,31,35-36,38H,4-7,9-10,14H2,1-2H3/t17?,18?,20-,22-,25?,29?/m0/s1
InChIKeyQOXBCVFVIMPLFU-QNXMPKSBSA-N
MW602.69 g/mol
LogP3.14
Rot. Bonds8

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 129101236) has the molecular formula C29H35FN4O7S and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
PubChem CID129101236
Molecular FormulaC29H35FN4O7S
Molecular Weight602.69 g/mol
Exact Mass602.22
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N([C@H]2CCNC2O)C1O)OC1CCC(O)CC1
InChIInChI=1S/C29H35FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,25,29,31,35-36,38H,4-7,9-10,14H2,1-2H3/t17?,18?,20-,22-,25?,29?/m0/s1
InChIKeyQOXBCVFVIMPLFU-QNXMPKSBSA-N
XLogP3.14
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one (CID 129101236) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N([C@H]2CCNC2O)C1O)OC1CCC(O)CC1.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QOXBCVFVIMPLFU-QNXMPKSBSA-N. The full InChI is InChI=1S/C29H35FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,25,29,31,35-36,38H,4-7,9-10,14H2,1-2H3/t17?,18?,20-,22-,25?,29?/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 602.69 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-2-hydroxy-3-[(3S)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129101236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).