ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

C29H39FN4O7S — CID 129227278

IUPACethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OCCCN)c1cc(F)ccc1OC
InChIInChI=1S/C29H39FN4O7S/c1-8-40-26(36)23-17(4)22-24(35)34(29(5,6)27(37)32-16(2)3)28(38)33(25(22)42-23)15-21(41-13-9-12-31)19-14-18(30)10-11-20(19)39-7/h10-11,14,16,21H,8-9,12-13,15,31H2,1-7H3,(H,32,37)/t21-/m0/s1
InChIKeyMLIOJDRNKXMZCQ-NRFANRHFSA-N
MW606.72 g/mol
LogP3.22
Rot. Bonds13

About ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129227278) has the molecular formula C29H39FN4O7S and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID129227278
Molecular FormulaC29H39FN4O7S
Molecular Weight606.72 g/mol
Exact Mass606.25
IUPAC Nameethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OCCCN)c1cc(F)ccc1OC
InChIInChI=1S/C29H39FN4O7S/c1-8-40-26(36)23-17(4)22-24(35)34(29(5,6)27(37)32-16(2)3)28(38)33(25(22)42-23)15-21(41-13-9-12-31)19-14-18(30)10-11-20(19)39-7/h10-11,14,16,21H,8-9,12-13,15,31H2,1-7H3,(H,32,37)/t21-/m0/s1
InChIKeyMLIOJDRNKXMZCQ-NRFANRHFSA-N
XLogP3.22
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 129227278) is ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OCCCN)c1cc(F)ccc1OC.
What is the InChIKey of ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MLIOJDRNKXMZCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H39FN4O7S/c1-8-40-26(36)23-17(4)22-24(35)34(29(5,6)27(37)32-16(2)3)28(38)33(25(22)42-23)15-21(41-13-9-12-31)19-14-18(30)10-11-20(19)39-7/h10-11,14,16,21H,8-9,12-13,15,31H2,1-7H3,(H,32,37)/t21-/m0/s1.
What are the key properties of ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 3.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-(3-aminopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129227278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).