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

C19H20ClN3O2S2 — CID 90137858

IUPAC(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)c1
InChIInChI=1S/C19H20ClN3O2S2/c1-5-6-12-7-13(10-22-9-12)15-8-14(20)16(26-15)19(4)11-27(24,25)18(2,3)17(21)23-19/h7-10H,11H2,1-4H3,(H2,21,23)/t19-/m0/s1
InChIKeyZSVOOLBFRHOTBE-IBGZPJMESA-N
MW421.98 g/mol
LogP3.61
Rot. Bonds2

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

(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 90137858) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(5-prop-1-ynyl-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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID90137858
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC Name(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)c1
InChIInChI=1S/C19H20ClN3O2S2/c1-5-6-12-7-13(10-22-9-12)15-8-14(20)16(26-15)19(4)11-27(24,25)18(2,3)17(21)23-19/h7-10H,11H2,1-4H3,(H2,21,23)/t19-/m0/s1
InChIKeyZSVOOLBFRHOTBE-IBGZPJMESA-N
XLogP3.61
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[3-chloro-5-(5-prop-1-ynyl-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-prop-1-ynyl-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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 90137858) is (3S)-3-[3-chloro-5-(5-prop-1-ynyl-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-prop-1-ynyl-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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)c1.
What is the InChIKey of (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is ZSVOOLBFRHOTBE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c1-5-6-12-7-13(10-22-9-12)15-8-14(20)16(26-15)19(4)11-27(24,25)18(2,3)17(21)23-19/h7-10H,11H2,1-4H3,(H2,21,23)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 421.98 g/mol, XLogP of 3.61, 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-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 90137858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).