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

C18H20Cl2N4O3S2 — CID 89095287

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3cc(Cl)ccn3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H20Cl2N4O3S2/c1-17(2)16(21)24-18(3,9-29(17,26)27)14-12(20)7-13(28-14)15(25)23-8-11-6-10(19)4-5-22-11/h4-7H,8-9H2,1-3H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyYZFSXNILTRMTEJ-SFHVURJKSA-N
MW475.42 g/mol
LogP3.16
Rot. Bonds4

About 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-chloro-2-pyridinyl)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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide (PubChem CID 89095287) has the molecular formula C18H20Cl2N4O3S2 and a molecular weight of 475.42 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-chloro-2-pyridinyl)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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide
PubChem CID89095287
Molecular FormulaC18H20Cl2N4O3S2
Molecular Weight475.42 g/mol
Exact Mass474.04
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3cc(Cl)ccn3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H20Cl2N4O3S2/c1-17(2)16(21)24-18(3,9-29(17,26)27)14-12(20)7-13(28-14)15(25)23-8-11-6-10(19)4-5-22-11/h4-7H,8-9H2,1-3H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyYZFSXNILTRMTEJ-SFHVURJKSA-N
XLogP3.16
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-chloro-2-pyridinyl)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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide (CID 89095287) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-chloro-2-pyridinyl)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-chloro-2-pyridinyl)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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3cc(Cl)ccn3)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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide?
The InChIKey is YZFSXNILTRMTEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3S2/c1-17(2)16(21)24-18(3,9-29(17,26)27)14-12(20)7-13(28-14)15(25)23-8-11-6-10(19)4-5-22-11/h4-7H,8-9H2,1-3H3,(H2,21,24)(H,23,25)/t18-/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-chloro-2-pyridinyl)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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-chloro-2-pyridinyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 89095287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).