(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine

C21H35NS — CID 170522635

IUPAC(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine
SMILESCc1nc(C(C)C)c2c(c1C)[C@@H](C)[C@@H](C)[C@@H](C)SCC2C(C)C
InChIInChI=1S/C21H35NS/c1-11(2)18-10-23-17(9)13(5)14(6)19-15(7)16(8)22-21(12(3)4)20(18)19/h11-14,17-18H,10H2,1-9H3/t13-,14+,17-,18?/m1/s1
InChIKeyKXSKSWGTBSNVEE-WBXBSLSUSA-N
MW333.59 g/mol
LogP6.44
Rot. Bonds2

About (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine

(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine (PubChem CID 170522635) has the molecular formula C21H35NS and a molecular weight of 333.59 g/mol. Its IUPAC name is (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine.

Molecular Properties

Compound Name(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine
PubChem CID170522635
Molecular FormulaC21H35NS
Molecular Weight333.59 g/mol
Exact Mass333.25
IUPAC Name(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine
SMILESCc1nc(C(C)C)c2c(c1C)[C@@H](C)[C@@H](C)[C@@H](C)SCC2C(C)C
InChIInChI=1S/C21H35NS/c1-11(2)18-10-23-17(9)13(5)14(6)19-15(7)16(8)22-21(12(3)4)20(18)19/h11-14,17-18H,10H2,1-9H3/t13-,14+,17-,18?/m1/s1
InChIKeyKXSKSWGTBSNVEE-WBXBSLSUSA-N
XLogP6.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.59
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine 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 (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine?
The IUPAC name of (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine (CID 170522635) is (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine.
What is the SMILES notation for (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine?
The canonical SMILES for (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine is Cc1nc(C(C)C)c2c(c1C)[C@@H](C)[C@@H](C)[C@@H](C)SCC2C(C)C.
What is the InChIKey of (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine?
The InChIKey is KXSKSWGTBSNVEE-WBXBSLSUSA-N. The full InChI is InChI=1S/C21H35NS/c1-11(2)18-10-23-17(9)13(5)14(6)19-15(7)16(8)22-21(12(3)4)20(18)19/h11-14,17-18H,10H2,1-9H3/t13-,14+,17-,18?/m1/s1.
What are the key properties of (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine?
(5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine has a molecular weight of 333.59 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-3,4,5,6,7-pentamethyl-1,10-di(propan-2-yl)-6,7,9,10-tetrahydro-5H-thiocino[4,5-c]pyridine is sourced from PubChem (CID 170522635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).