butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate

C28H32FN5O6S — CID 129177155

IUPACbutyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESC=CCO[C@@H](Cn1c(=O)n(C(C)C(=O)OCCCC)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C28H32FN5O6S/c1-6-8-14-40-27(36)18(4)33-24(35)23-17(3)25(34-30-11-12-31-34)41-26(23)32(28(33)37)16-22(39-13-7-2)20-15-19(29)9-10-21(20)38-5/h7,9-12,15,18,22H,2,6,8,13-14,16H2,1,3-5H3/t18?,22-/m0/s1
InChIKeyVSEHUQXNWWZLCE-YSYXNDDBSA-N
MW585.66 g/mol
LogP4.11
Rot. Bonds13

About butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate

butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 129177155) has the molecular formula C28H32FN5O6S and a molecular weight of 585.66 g/mol. Its IUPAC name is butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namebutyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID129177155
Molecular FormulaC28H32FN5O6S
Molecular Weight585.66 g/mol
Exact Mass585.21
IUPAC Namebutyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESC=CCO[C@@H](Cn1c(=O)n(C(C)C(=O)OCCCC)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC
InChIInChI=1S/C28H32FN5O6S/c1-6-8-14-40-27(36)18(4)33-24(35)23-17(3)25(34-30-11-12-31-34)41-26(23)32(28(33)37)16-22(39-13-7-2)20-15-19(29)9-10-21(20)38-5/h7,9-12,15,18,22H,2,6,8,13-14,16H2,1,3-5H3/t18?,22-/m0/s1
InChIKeyVSEHUQXNWWZLCE-YSYXNDDBSA-N
XLogP4.11
TPSA119.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate (CID 129177155) is butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate is C=CCO[C@@H](Cn1c(=O)n(C(C)C(=O)OCCCC)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.
What is the InChIKey of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is VSEHUQXNWWZLCE-YSYXNDDBSA-N. The full InChI is InChI=1S/C28H32FN5O6S/c1-6-8-14-40-27(36)18(4)33-24(35)23-17(3)25(34-30-11-12-31-34)41-26(23)32(28(33)37)16-22(39-13-7-2)20-15-19(29)9-10-21(20)38-5/h7,9-12,15,18,22H,2,6,8,13-14,16H2,1,3-5H3/t18?,22-/m0/s1.
What are the key properties of butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate?
butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 585.66 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-prop-2-enoxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 129177155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).