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

C17H16ClN3S2 — CID 134188292

IUPAC(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CCSC(N)=N3)s2)c1
InChIInChI=1S/C17H16ClN3S2/c1-3-4-11-7-12(10-20-9-11)14-8-13(18)15(23-14)17(2)5-6-22-16(19)21-17/h7-10H,5-6H2,1-2H3,(H2,19,21)/t17-/m0/s1
InChIKeyFGLWBQRAJTYJGG-KRWDZBQOSA-N
MW361.92 g/mol
LogP4.50
Rot. Bonds2

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

(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 134188292) has the molecular formula C17H16ClN3S2 and a molecular weight of 361.92 g/mol. Its IUPAC name is (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID134188292
Molecular FormulaC17H16ClN3S2
Molecular Weight361.92 g/mol
Exact Mass361.05
IUPAC Name(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CCSC(N)=N3)s2)c1
InChIInChI=1S/C17H16ClN3S2/c1-3-4-11-7-12(10-20-9-11)14-8-13(18)15(23-14)17(2)5-6-22-16(19)21-17/h7-10H,5-6H2,1-2H3,(H2,19,21)/t17-/m0/s1
InChIKeyFGLWBQRAJTYJGG-KRWDZBQOSA-N
XLogP4.50
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 134188292) is (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CCSC(N)=N3)s2)c1.
What is the InChIKey of (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is FGLWBQRAJTYJGG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClN3S2/c1-3-4-11-7-12(10-20-9-11)14-8-13(18)15(23-14)17(2)5-6-22-16(19)21-17/h7-10H,5-6H2,1-2H3,(H2,19,21)/t17-/m0/s1.
What are the key properties of (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 361.92 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 134188292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).