3-[[1-[(2S)-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]cyclobutane-1-carboxamide

C30H34N4O7S — CID 166568531

IUPAC3-[[1-[(2S)-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]cyclobutane-1-carboxamide
SMILESCOc1ccccc1[C@@H](Cn1c(=O)n(CC2CC(C(N)=O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H34N4O7S/c1-17-24-28(36)33(15-18-13-19(14-18)26(31)35)30(37)34(29(24)42-25(17)27-32-9-12-40-27)16-23(41-20-7-10-39-11-8-20)21-5-3-4-6-22(21)38-2/h3-6,9,12,18-20,23H,7-8,10-11,13-16H2,1-2H3,(H2,31,35)/t18?,19?,23-/m1/s1
InChIKeyWLEAMNLLNNYSAI-MTNXOHHFSA-N
MW594.69 g/mol
LogP3.65
Rot. Bonds10

About 3-[[1-[(2S)-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]cyclobutane-1-carboxamide

3-[[1-[(2S)-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]cyclobutane-1-carboxamide (PubChem CID 166568531) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is 3-[[1-[(2S)-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]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[1-[(2S)-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]cyclobutane-1-carboxamide
PubChem CID166568531
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name3-[[1-[(2S)-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]cyclobutane-1-carboxamide
SMILESCOc1ccccc1[C@@H](Cn1c(=O)n(CC2CC(C(N)=O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H34N4O7S/c1-17-24-28(36)33(15-18-13-19(14-18)26(31)35)30(37)34(29(24)42-25(17)27-32-9-12-40-27)16-23(41-20-7-10-39-11-8-20)21-5-3-4-6-22(21)38-2/h3-6,9,12,18-20,23H,7-8,10-11,13-16H2,1-2H3,(H2,31,35)/t18?,19?,23-/m1/s1
InChIKeyWLEAMNLLNNYSAI-MTNXOHHFSA-N
XLogP3.65
TPSA140.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 146590824
3-[[4-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-7-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-e][1,3,2,4]dioxadiazin-2-yl]methyl]cyclobutane-1-carboxamide
CID 175745489
4-[1-[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]benzoic acid
CID 137451665
N-methoxy-2-[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]-N,2-dimethylpropanamide
CID 142432492
2-methoxy-3-[1-[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]benzoic acid
CID 137451790
N-ethyl-2-[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]-2-methylbutanamide
CID 145320116
1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137451914
1-[1-[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]-N-methylcyclobutane-1-carboxamide
CID 153490106
tert-butyl 3-[1-[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]azetidine-1-carboxylate
CID 137451907
2-methyl-2-[5-methyl-1-[(2R)-2-(oxan-4-yloxy)-2-(2-propan-2-yloxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 71570708
2-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetamide
CID 146271275
2-[1-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 160607571

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2S)-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]cyclobutane-1-carboxamide?
The IUPAC name of 3-[[1-[(2S)-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]cyclobutane-1-carboxamide (CID 166568531) is 3-[[1-[(2S)-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]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[1-[(2S)-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]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[1-[(2S)-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]cyclobutane-1-carboxamide is COc1ccccc1[C@@H](Cn1c(=O)n(CC2CC(C(N)=O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 3-[[1-[(2S)-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]cyclobutane-1-carboxamide?
The InChIKey is WLEAMNLLNNYSAI-MTNXOHHFSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-17-24-28(36)33(15-18-13-19(14-18)26(31)35)30(37)34(29(24)42-25(17)27-32-9-12-40-27)16-23(41-20-7-10-39-11-8-20)21-5-3-4-6-22(21)38-2/h3-6,9,12,18-20,23H,7-8,10-11,13-16H2,1-2H3,(H2,31,35)/t18?,19?,23-/m1/s1.
What are the key properties of 3-[[1-[(2S)-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]cyclobutane-1-carboxamide?
3-[[1-[(2S)-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]cyclobutane-1-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-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]cyclobutane-1-carboxamide is sourced from PubChem (CID 166568531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).