3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione

About 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione

3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54523883) has the molecular formula C28H37NO4S2 and a molecular weight of 515.74 g/mol. Its IUPAC name is 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name	3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID	54523883
Molecular Formula	C28H37NO4S2
Molecular Weight	515.74 g/mol
Exact Mass	515.22
IUPAC Name	3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILES	CC(C)C1(CCc2ccsc2CO)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCCC3)C(=O)O1
InChI	InChI=1S/C28H37NO4S2/c1-17(2)28(10-8-18-9-12-34-24(18)16-30)15-22(31)25(26(32)33-28)35-23-13-19-7-6-11-29-21(19)14-20(23)27(3,4)5/h9,12-14,17,25,29-30H,6-8,10-11,15-16H2,1-5H3
InChIKey	YRSZJJUQYLAIFI-UHFFFAOYSA-N
XLogP	5.90
TPSA	75.63 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The IUPAC name of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54523883) is 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

What is the SMILES notation for 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The canonical SMILES for 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccsc2CO)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCCC3)C(=O)O1.

What is the InChIKey of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is YRSZJJUQYLAIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S2/c1-17(2)28(10-8-18-9-12-34-24(18)16-30)15-22(31)25(26(32)33-28)35-23-13-19-7-6-11-29-21(19)14-20(23)27(3,4)5/h9,12-14,17,25,29-30H,6-8,10-11,15-16H2,1-5H3.

What are the key properties of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 515.74 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54523883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).