5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide

C21H21ClN4OS2 — CID 126633917

IUPAC5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide
SMILESCC1(C)SCC(c2sc(C(=O)NCc3ccc4cnccc4c3)cc2Cl)N=C1N
InChIInChI=1S/C21H21ClN4OS2/c1-21(2)20(23)26-16(11-28-21)18-15(22)8-17(29-18)19(27)25-9-12-3-4-14-10-24-6-5-13(14)7-12/h3-8,10,16H,9,11H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyOMACMIKXYKERHE-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.80
Rot. Bonds4

About 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide

5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide (PubChem CID 126633917) has the molecular formula C21H21ClN4OS2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide
PubChem CID126633917
Molecular FormulaC21H21ClN4OS2
Molecular Weight445.01 g/mol
Exact Mass444.08
IUPAC Name5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide
SMILESCC1(C)SCC(c2sc(C(=O)NCc3ccc4cnccc4c3)cc2Cl)N=C1N
InChIInChI=1S/C21H21ClN4OS2/c1-21(2)20(23)26-16(11-28-21)18-15(22)8-17(29-18)19(27)25-9-12-3-4-14-10-24-6-5-13(14)7-12/h3-8,10,16H,9,11H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyOMACMIKXYKERHE-UHFFFAOYSA-N
XLogP4.80
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide (CID 126633917) is 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide is CC1(C)SCC(c2sc(C(=O)NCc3ccc4cnccc4c3)cc2Cl)N=C1N.
What is the InChIKey of 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide?
The InChIKey is OMACMIKXYKERHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS2/c1-21(2)20(23)26-16(11-28-21)18-15(22)8-17(29-18)19(27)25-9-12-3-4-14-10-24-6-5-13(14)7-12/h3-8,10,16H,9,11H2,1-2H3,(H2,23,26)(H,25,27).
What are the key properties of 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide?
5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide has a molecular weight of 445.01 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 126633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).