3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone

C12H14ClNO2S2 — CID 75429662

IUPAC3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCSC2COCCC21
InChIInChI=1S/C12H14ClNO2S2/c13-11-2-1-9(18-11)12(15)14-4-6-17-10-7-16-5-3-8(10)14/h1-2,8,10H,3-7H2
InChIKeyPKAWFWXEEUARGN-UHFFFAOYSA-N
MW303.84 g/mol
LogP2.75
Rot. Bonds1

About 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone (PubChem CID 75429662) has the molecular formula C12H14ClNO2S2 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone
PubChem CID75429662
Molecular FormulaC12H14ClNO2S2
Molecular Weight303.84 g/mol
Exact Mass303.02
IUPAC Name3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCSC2COCCC21
InChIInChI=1S/C12H14ClNO2S2/c13-11-2-1-9(18-11)12(15)14-4-6-17-10-7-16-5-3-8(10)14/h1-2,8,10H,3-7H2
InChIKeyPKAWFWXEEUARGN-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(4,5-dimethylthiophen-2-yl)methanone
CID 71915266
(3S)-4-(5-chlorothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513737
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 127600781
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(2-methyl-3-pyridinyl)methanone
CID 127612447
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 99716446
[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 97078399
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 71915260
(5-chlorothiophen-2-yl)-[3-(1-methylpyrrol-2-yl)morpholin-4-yl]methanone
CID 86794066
[2-(chloromethyl)piperidin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 63395374
5-[(2R)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 129470637
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone?
The IUPAC name of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone (CID 75429662) is 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone?
The canonical SMILES for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone is O=C(c1ccc(Cl)s1)N1CCSC2COCCC21.
What is the InChIKey of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone?
The InChIKey is PKAWFWXEEUARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S2/c13-11-2-1-9(18-11)12(15)14-4-6-17-10-7-16-5-3-8(10)14/h1-2,8,10H,3-7H2.
What are the key properties of 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone?
3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone has a molecular weight of 303.84 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl-(5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 75429662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).