(3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C16H17Cl2N3O2S2 — CID 89095171

IUPAC(3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(Cl)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C16H17Cl2N3O2S2/c1-15(2)14(19)21-16(3,8-25(15,22)23)13-11(18)5-12(24-13)9-4-10(17)7-20-6-9/h4-7H,8H2,1-3H3,(H2,19,21)/t16-/m0/s1
InChIKeyKQDVKEGLTLTSGE-INIZCTEOSA-N
MW418.37 g/mol
LogP3.90
Rot. Bonds2

About (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095171) has the molecular formula C16H17Cl2N3O2S2 and a molecular weight of 418.37 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095171
Molecular FormulaC16H17Cl2N3O2S2
Molecular Weight418.37 g/mol
Exact Mass417.01
IUPAC Name(3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(Cl)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C16H17Cl2N3O2S2/c1-15(2)14(19)21-16(3,8-25(15,22)23)13-11(18)5-12(24-13)9-4-10(17)7-20-6-9/h4-7H,8H2,1-3H3,(H2,19,21)/t16-/m0/s1
InChIKeyKQDVKEGLTLTSGE-INIZCTEOSA-N
XLogP3.90
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095171) is (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2sc(-c3cncc(Cl)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is KQDVKEGLTLTSGE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S2/c1-15(2)14(19)21-16(3,8-25(15,22)23)13-11(18)5-12(24-13)9-4-10(17)7-20-6-9/h4-7H,8H2,1-3H3,(H2,19,21)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 418.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).