3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide

C15H20ClNO2S2 — CID 97013076

IUPAC3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide
SMILESO=C(CCc1ccc(Cl)s1)N[C@@H]1CCO[C@@]2(CCSC2)C1
InChIInChI=1S/C15H20ClNO2S2/c16-13-3-1-12(21-13)2-4-14(18)17-11-5-7-19-15(9-11)6-8-20-10-15/h1,3,11H,2,4-10H2,(H,17,18)/t11-,15+/m1/s1
InChIKeyWKGRSSWPHCZJLJ-ABAIWWIYSA-N
MW345.92 g/mol
LogP3.51
Rot. Bonds4

About 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide

3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide (PubChem CID 97013076) has the molecular formula C15H20ClNO2S2 and a molecular weight of 345.92 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide
PubChem CID97013076
Molecular FormulaC15H20ClNO2S2
Molecular Weight345.92 g/mol
Exact Mass345.06
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide
SMILESO=C(CCc1ccc(Cl)s1)N[C@@H]1CCO[C@@]2(CCSC2)C1
InChIInChI=1S/C15H20ClNO2S2/c16-13-3-1-12(21-13)2-4-14(18)17-11-5-7-19-15(9-11)6-8-20-10-15/h1,3,11H,2,4-10H2,(H,17,18)/t11-,15+/m1/s1
InChIKeyWKGRSSWPHCZJLJ-ABAIWWIYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide (CID 97013076) is 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide is O=C(CCc1ccc(Cl)s1)N[C@@H]1CCO[C@@]2(CCSC2)C1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide?
The InChIKey is WKGRSSWPHCZJLJ-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H20ClNO2S2/c16-13-3-1-12(21-13)2-4-14(18)17-11-5-7-19-15(9-11)6-8-20-10-15/h1,3,11H,2,4-10H2,(H,17,18)/t11-,15+/m1/s1.
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide?
3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide has a molecular weight of 345.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[(5R,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]propanamide is sourced from PubChem (CID 97013076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).