5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

C19H21ClFN3O3S2 — CID 89094903

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H21ClFN3O3S2/c1-18(2)17(22)24-19(3,10-29(18,26)27)15-13(20)8-14(28-15)16(25)23-9-11-4-6-12(21)7-5-11/h4-8H,9-10H2,1-3H3,(H2,22,24)(H,23,25)/t19-/m0/s1
InChIKeyIAGRVZWLBGRJNT-IBGZPJMESA-N
MW457.98 g/mol
LogP3.25
Rot. Bonds4

About 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 89094903) has the molecular formula C19H21ClFN3O3S2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
PubChem CID89094903
Molecular FormulaC19H21ClFN3O3S2
Molecular Weight457.98 g/mol
Exact Mass457.07
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H21ClFN3O3S2/c1-18(2)17(22)24-19(3,10-29(18,26)27)15-13(20)8-14(28-15)16(25)23-9-11-4-6-12(21)7-5-11/h4-8H,9-10H2,1-3H3,(H2,22,24)(H,23,25)/t19-/m0/s1
InChIKeyIAGRVZWLBGRJNT-IBGZPJMESA-N
XLogP3.25
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide (CID 89094903) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccc(F)cc3)cc2Cl)CS1(=O)=O.
What is the InChIKey of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is IAGRVZWLBGRJNT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClFN3O3S2/c1-18(2)17(22)24-19(3,10-29(18,26)27)15-13(20)8-14(28-15)16(25)23-9-11-4-6-12(21)7-5-11/h4-8H,9-10H2,1-3H3,(H2,22,24)(H,23,25)/t19-/m0/s1.
What are the key properties of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide?
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 89094903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).