2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide

C27H31FN4O8S2 — CID 121449879

IUPAC2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide
SMILESCOc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(N)=O)S1(=O)=O)OC1CCOCC1
InChIInChI=1S/C27H31FN4O8S2/c1-15-21-24(33)32(27(2,3)26(29)34)42(35,36)31(25(21)41-22(15)23-30-9-12-39-23)14-20(40-17-7-10-38-11-8-17)18-13-16(28)5-6-19(18)37-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H2,29,34)/t20-/m0/s1
InChIKeyZBJMAOGDJJTRFD-FQEVSTJZSA-N
MW622.70 g/mol
LogP3.57
Rot. Bonds9

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide (PubChem CID 121449879) has the molecular formula C27H31FN4O8S2 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide
PubChem CID121449879
Molecular FormulaC27H31FN4O8S2
Molecular Weight622.70 g/mol
Exact Mass622.16
IUPAC Name2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide
SMILESCOc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(N)=O)S1(=O)=O)OC1CCOCC1
InChIInChI=1S/C27H31FN4O8S2/c1-15-21-24(33)32(27(2,3)26(29)34)42(35,36)31(25(21)41-22(15)23-30-9-12-39-23)14-20(40-17-7-10-38-11-8-17)18-13-16(28)5-6-19(18)37-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H2,29,34)/t20-/m0/s1
InChIKeyZBJMAOGDJJTRFD-FQEVSTJZSA-N
XLogP3.57
TPSA154.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.70
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide with MolForge

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Related Compounds

2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid
CID 121449904
2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]-2-methylpropanoic acid
CID 158974291
2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid
CID 121449889
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]-2-methylpropanamide
CID 86292883
4-acetyl-7'-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[cyclohexane-1,5'-thieno[2,3-b]pyridine]-4',6'-dione
CID 163944511
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
bis(7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide);7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)spiro[piperidine-4,5'-thieno[2,3-b]pyridine]-4',6'-dione
CID 163868992
2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid
CID 162770724
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol
CID 144744495
3-[1-(azetidin-1-yl)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2H-thieno[2,3-d]pyrimidin-4-one
CID 137417244
2-[7-[(2R)-2-[2-(methoxymethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxo-5,6-dihydrothieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
CID 122607365
1-[(2R,4R)-2,4-dihydroxy-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
CID 155672007

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide (CID 121449879) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide is COc1ccc(F)cc1[C@H](CN1c2sc(-c3ncco3)c(C)c2C(=O)N(C(C)(C)C(N)=O)S1(=O)=O)OC1CCOCC1.
What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide?
The InChIKey is ZBJMAOGDJJTRFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31FN4O8S2/c1-15-21-24(33)32(27(2,3)26(29)34)42(35,36)31(25(21)41-22(15)23-30-9-12-39-23)14-20(40-17-7-10-38-11-8-17)18-13-16(28)5-6-19(18)37-4/h5-6,9,12-13,17,20H,7-8,10-11,14H2,1-4H3,(H2,29,34)/t20-/m0/s1.
What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide?
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide has a molecular weight of 622.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 121449879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).