(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide

C16H22N4O2S2 — CID 97123089

IUPAC(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Cn2cc(-c3cc(CN4CCCC4)cs3)nn2)C1
InChIInChI=1S/C16H22N4O2S2/c21-24(22)6-3-13(12-24)9-20-10-15(17-18-20)16-7-14(11-23-16)8-19-4-1-2-5-19/h7,10-11,13H,1-6,8-9,12H2/t13-/m1/s1
InChIKeyHFHAIQKFAFPFQX-CYBMUJFWSA-N
MW366.51 g/mol
LogP2.04
Rot. Bonds5

About (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide

(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 97123089) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID97123089
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](Cn2cc(-c3cc(CN4CCCC4)cs3)nn2)C1
InChIInChI=1S/C16H22N4O2S2/c21-24(22)6-3-13(12-24)9-20-10-15(17-18-20)16-7-14(11-23-16)8-19-4-1-2-5-19/h7,10-11,13H,1-6,8-9,12H2/t13-/m1/s1
InChIKeyHFHAIQKFAFPFQX-CYBMUJFWSA-N
XLogP2.04
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide (CID 97123089) is (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](Cn2cc(-c3cc(CN4CCCC4)cs3)nn2)C1.
What is the InChIKey of (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is HFHAIQKFAFPFQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c21-24(22)6-3-13(12-24)9-20-10-15(17-18-20)16-7-14(11-23-16)8-19-4-1-2-5-19/h7,10-11,13H,1-6,8-9,12H2/t13-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide?
(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 366.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 97123089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).