1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone

C12H11N4OS- — CID 176678522

IUPAC1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
SMILESCC(=O)C1=CN(c2ncnc3[n-]ccc23)CCS1
InChIInChI=1S/C12H11N4OS/c1-8(17)10-6-16(4-5-18-10)12-9-2-3-13-11(9)14-7-15-12/h2-3,6-7H,4-5H2,1H3/q-1
InChIKeyHYTCWICGGQOGON-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.57
Rot. Bonds2

About 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone

1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone (PubChem CID 176678522) has the molecular formula C12H11N4OS- and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone.

Molecular Properties

Compound Name1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
PubChem CID176678522
Molecular FormulaC12H11N4OS-
Molecular Weight259.31 g/mol
Exact Mass259.07
IUPAC Name1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
SMILESCC(=O)C1=CN(c2ncnc3[n-]ccc23)CCS1
InChIInChI=1S/C12H11N4OS/c1-8(17)10-6-16(4-5-18-10)12-9-2-3-13-11(9)14-7-15-12/h2-3,6-7H,4-5H2,1H3/q-1
InChIKeyHYTCWICGGQOGON-UHFFFAOYSA-N
XLogP1.57
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678339
4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid
CID 178113207
N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
CID 176678183
N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen
CID 170739523
N-(2,3-dihydro-1H-inden-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678475
4-(6-bromo-2,3-dihydro-1,4-thiazin-4-yl)thieno[2,3-d]pyrimidine
CID 178113205
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
piperidin-1-yl-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanimine
CID 176678205
N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678548
(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
CID 176678556
2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid
CID 176678140

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone?
The IUPAC name of 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone (CID 176678522) is 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone.
What is the SMILES notation for 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone?
The canonical SMILES for 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone is CC(=O)C1=CN(c2ncnc3[n-]ccc23)CCS1.
What is the InChIKey of 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone?
The InChIKey is HYTCWICGGQOGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N4OS/c1-8(17)10-6-16(4-5-18-10)12-9-2-3-13-11(9)14-7-15-12/h2-3,6-7H,4-5H2,1H3/q-1.
What are the key properties of 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone?
1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone is sourced from PubChem (CID 176678522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).