1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid

C29H31N3O8S — CID 146304189

IUPAC1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(CC2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C29H31N3O8S/c1-17-22-25(33)32(16-29(9-10-29)27(34)35)28(36)31(26(22)41-23(17)24-30-11-14-39-24)15-21(40-18-7-12-38-13-8-18)19-5-3-4-6-20(19)37-2/h3-6,11,14,18,21H,7-10,12-13,15-16H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyXAZNYAPWQDSSGM-NRFANRHFSA-N
MW581.65 g/mol
LogP4.00
Rot. Bonds10

About 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid

1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146304189) has the molecular formula C29H31N3O8S and a molecular weight of 581.65 g/mol. Its IUPAC name is 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146304189
Molecular FormulaC29H31N3O8S
Molecular Weight581.65 g/mol
Exact Mass581.18
IUPAC Name1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(CC2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C29H31N3O8S/c1-17-22-25(33)32(16-29(9-10-29)27(34)35)28(36)31(26(22)41-23(17)24-30-11-14-39-24)15-21(40-18-7-12-38-13-8-18)19-5-3-4-6-20(19)37-2/h3-6,11,14,18,21H,7-10,12-13,15-16H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyXAZNYAPWQDSSGM-NRFANRHFSA-N
XLogP4.00
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid (CID 146304189) is 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid is COc1ccccc1[C@H](Cn1c(=O)n(CC2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XAZNYAPWQDSSGM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N3O8S/c1-17-22-25(33)32(16-29(9-10-29)27(34)35)28(36)31(26(22)41-23(17)24-30-11-14-39-24)15-21(40-18-7-12-38-13-8-18)19-5-3-4-6-20(19)37-2/h3-6,11,14,18,21H,7-10,12-13,15-16H2,1-2H3,(H,34,35)/t21-/m0/s1.
What are the key properties of 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 581.65 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146304189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).