6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one

C20H21NO3S2 — CID 22860812

IUPAC6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one
SMILESC[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(ccc(=O)n4C)c3)c2)CCO1
InChIInChI=1S/C20H21NO3S2/c1-13-11-20(23,7-8-24-13)15-10-19(25-12-15)26-16-4-5-17-14(9-16)3-6-18(22)21(17)2/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3/t13-,20+/m0/s1
InChIKeyUWDHQYJVHPCTHK-RNODOKPDSA-N
MW387.53 g/mol
LogP4.14
Rot. Bonds3

About 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one

6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one (PubChem CID 22860812) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one
PubChem CID22860812
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one
SMILESC[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(ccc(=O)n4C)c3)c2)CCO1
InChIInChI=1S/C20H21NO3S2/c1-13-11-20(23,7-8-24-13)15-10-19(25-12-15)26-16-4-5-17-14(9-16)3-6-18(22)21(17)2/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3/t13-,20+/m0/s1
InChIKeyUWDHQYJVHPCTHK-RNODOKPDSA-N
XLogP4.14
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one?
The IUPAC name of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one (CID 22860812) is 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one.
What is the SMILES notation for 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one?
The canonical SMILES for 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one is C[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(ccc(=O)n4C)c3)c2)CCO1.
What is the InChIKey of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one?
The InChIKey is UWDHQYJVHPCTHK-RNODOKPDSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-13-11-20(23,7-8-24-13)15-10-19(25-12-15)26-16-4-5-17-14(9-16)3-6-18(22)21(17)2/h3-6,9-10,12-13,23H,7-8,11H2,1-2H3/t13-,20+/m0/s1.
What are the key properties of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one?
6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one has a molecular weight of 387.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one is sourced from PubChem (CID 22860812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).