5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H18FN3O4S2 — CID 162756765

IUPAC5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCc2cccs2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H18FN3O4S2/c18-16-13-7-11(19-8-12-2-1-5-26-12)4-3-10(13)6-14(22)17(16)21-9-15(23)20-27(21,24)25/h1-2,5-6,11,19,22H,3-4,7-9H2,(H,20,23)/t11-/m1/s1
InChIKeyRPJSVPFRUSCPQC-LLVKDONJSA-N
MW411.48 g/mol
LogP1.42
Rot. Bonds4

About 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162756765) has the molecular formula C17H18FN3O4S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162756765
Molecular FormulaC17H18FN3O4S2
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC Name5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCc2cccs2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H18FN3O4S2/c18-16-13-7-11(19-8-12-2-1-5-26-12)4-3-10(13)6-14(22)17(16)21-9-15(23)20-27(21,24)25/h1-2,5-6,11,19,22H,3-4,7-9H2,(H,20,23)/t11-/m1/s1
InChIKeyRPJSVPFRUSCPQC-LLVKDONJSA-N
XLogP1.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162756765) is 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCc2cccs2)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is RPJSVPFRUSCPQC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18FN3O4S2/c18-16-13-7-11(19-8-12-2-1-5-26-12)4-3-10(13)6-14(22)17(16)21-9-15(23)20-27(21,24)25/h1-2,5-6,11,19,22H,3-4,7-9H2,(H,20,23)/t11-/m1/s1.
What are the key properties of 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 411.48 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-1-fluoro-3-hydroxy-7-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 162756765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).