(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C15H17N3O4S — CID 56860115

IUPAC(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C(c1cccs1)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1
InChIInChI=1S/C15H17N3O4S/c19-9-6-10-13(20)17-4-3-16(15(22)12-2-1-5-23-12)8-11(17)14(21)18(10)7-9/h1-2,5,9-11,19H,3-4,6-8H2/t9-,10+,11-/m1/s1
InChIKeyCKHVRFKLYNUTBP-OUAUKWLOSA-N
MW335.39 g/mol
LogP-0.62
Rot. Bonds1

About (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56860115) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56860115
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C(c1cccs1)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1
InChIInChI=1S/C15H17N3O4S/c19-9-6-10-13(20)17-4-3-16(15(22)12-2-1-5-23-12)8-11(17)14(21)18(10)7-9/h1-2,5,9-11,19H,3-4,6-8H2/t9-,10+,11-/m1/s1
InChIKeyCKHVRFKLYNUTBP-OUAUKWLOSA-N
XLogP-0.62
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione with MolForge

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Related Compounds

5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 73135217
(3S,5R,9R)-11-(4-chlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852571
(7S,9aR)-7-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
naphthalen-1-yl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
CID 126460530
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CID 110293025
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
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(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56860115) is (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C(c1cccs1)N1CCN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]2C1.
What is the InChIKey of (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is CKHVRFKLYNUTBP-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-9-6-10-13(20)17-4-3-16(15(22)12-2-1-5-23-12)8-11(17)14(21)18(10)7-9/h1-2,5,9-11,19H,3-4,6-8H2/t9-,10+,11-/m1/s1.
What are the key properties of (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 335.39 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R)-5-hydroxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56860115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).