7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol

C22H29ClN2O2S — CID 11567978

IUPAC7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCC1CCSCC1
InChIInChI=1S/C22H29ClN2O2S/c1-13-10-19(23)25-17-11-16-18(12-15(13)17)27-22(2,3)21(26)20(16)24-7-4-14-5-8-28-9-6-14/h10-12,14,20-21,24,26H,4-9H2,1-3H3
InChIKeyHSXRMLRUJJJOPX-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.89
Rot. Bonds4

About 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol

7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 11567978) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID11567978
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC Name7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCC1CCSCC1
InChIInChI=1S/C22H29ClN2O2S/c1-13-10-19(23)25-17-11-16-18(12-15(13)17)27-22(2,3)21(26)20(16)24-7-4-14-5-8-28-9-6-14/h10-12,14,20-21,24,26H,4-9H2,1-3H3
InChIKeyHSXRMLRUJJJOPX-UHFFFAOYSA-N
XLogP4.89
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 11567978) is 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol is Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCC1CCSCC1.
What is the InChIKey of 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is HSXRMLRUJJJOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-13-10-19(23)25-17-11-16-18(12-15(13)17)27-22(2,3)21(26)20(16)24-7-4-14-5-8-28-9-6-14/h10-12,14,20-21,24,26H,4-9H2,1-3H3.
What are the key properties of 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 421.01 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 11567978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).