6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione

C20H23NO2S3 — CID 22860813

IUPAC6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione
SMILESC[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CCC(=S)N4C)c2)CCO1
InChIInChI=1S/C20H23NO2S3/c1-13-11-20(22,7-8-23-13)15-10-19(25-12-15)26-16-4-5-17-14(9-16)3-6-18(24)21(17)2/h4-5,9-10,12-13,22H,3,6-8,11H2,1-2H3/t13-,20+/m0/s1
InChIKeyLDQLSGNHBBCFEO-RNODOKPDSA-N
MW405.61 g/mol
LogP5.00
Rot. Bonds3

About 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione

6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione (PubChem CID 22860813) has the molecular formula C20H23NO2S3 and a molecular weight of 405.61 g/mol. Its IUPAC name is 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione.

Molecular Properties

Compound Name6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione
PubChem CID22860813
Molecular FormulaC20H23NO2S3
Molecular Weight405.61 g/mol
Exact Mass405.09
IUPAC Name6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione
SMILESC[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CCC(=S)N4C)c2)CCO1
InChIInChI=1S/C20H23NO2S3/c1-13-11-20(22,7-8-23-13)15-10-19(25-12-15)26-16-4-5-17-14(9-16)3-6-18(24)21(17)2/h4-5,9-10,12-13,22H,3,6-8,11H2,1-2H3/t13-,20+/m0/s1
InChIKeyLDQLSGNHBBCFEO-RNODOKPDSA-N
XLogP5.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(2R,4S)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3H-indol-2-one
CID 70143749
6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methylquinolin-2-one
CID 22860812
(2S,4R)-2-methyl-4-(5-methylsulfanylthiophen-3-yl)oxan-4-ol
CID 54426789
2-methyl-4-thiophen-3-yloxan-4-ol
CID 18996129
1-methyl-6-[(1-methyl-2-sulfanylidene-3,4-dihydroquinolin-6-yl)disulfanyl]-3,4-dihydroquinoline-2-thione
CID 54427721
8-[3-fluoro-5-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methyl-3,4-dihydroquinolin-2-one
CID 67624210
4-[3-(4-tert-butylphenyl)sulfanyl-5-fluorophenyl]-2-methyloxan-4-ol
CID 19764774
2-methyl-4-(1,2-thiazol-4-yl)oxan-4-ol
CID 164648675
3-[3-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]phenyl]sulfanylpropanoic acid
CID 90690078
5-[4-(4-methoxyoxan-4-yl)thiophen-2-yl]sulfanyl-1,3-dihydroinden-2-one
CID 54504693
(NZ)-N-[7-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanyl-2,3-dihydrochromen-4-ylidene]hydroxylamine
CID 86748006
6-[[5-(4-methoxyoxan-4-yl)-1,3-thiazol-2-yl]sulfanyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 18998785

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione?
The IUPAC name of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione (CID 22860813) is 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione.
What is the SMILES notation for 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione?
The canonical SMILES for 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione is C[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CCC(=S)N4C)c2)CCO1.
What is the InChIKey of 6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione?
The InChIKey is LDQLSGNHBBCFEO-RNODOKPDSA-N. The full InChI is InChI=1S/C20H23NO2S3/c1-13-11-20(22,7-8-23-13)15-10-19(25-12-15)26-16-4-5-17-14(9-16)3-6-18(24)21(17)2/h4-5,9-10,12-13,22H,3,6-8,11H2,1-2H3/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-methyl-3,4-dihydroquinoline-2-thione?
6-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3,4-dihydroquinoline-2-thione has a molecular weight of 405.61 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-3,4-dihydroquinoline-2-thione is sourced from PubChem (CID 22860813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).