2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C18H18N4OS3 — CID 99792720

IUPAC2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)CSc2nc(N)c3ccsc3n2)c2ccccc2S1
InChIInChI=1S/C18H18N4OS3/c1-11-6-8-22(13-4-2-3-5-14(13)26-11)15(23)10-25-18-20-16(19)12-7-9-24-17(12)21-18/h2-5,7,9,11H,6,8,10H2,1H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyMGWJGTKFGZBLEO-LLVKDONJSA-N
MW402.57 g/mol
LogP4.28
Rot. Bonds3

About 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 99792720) has the molecular formula C18H18N4OS3 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID99792720
Molecular FormulaC18H18N4OS3
Molecular Weight402.57 g/mol
Exact Mass402.06
IUPAC Name2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)CSc2nc(N)c3ccsc3n2)c2ccccc2S1
InChIInChI=1S/C18H18N4OS3/c1-11-6-8-22(13-4-2-3-5-14(13)26-11)15(23)10-25-18-20-16(19)12-7-9-24-17(12)21-18/h2-5,7,9,11H,6,8,10H2,1H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyMGWJGTKFGZBLEO-LLVKDONJSA-N
XLogP4.28
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone with MolForge

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Related Compounds

2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 60733654
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phthalazin-1-ylsulfanylethanone
CID 51112965
3-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594439
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265
2-(2,5-dichlorophenyl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7870455
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-cyclopropylethyl]acetamide
CID 41192192
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 51245329
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41291760
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24649264
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876748
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41293005

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 99792720) is 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is C[C@@H]1CCN(C(=O)CSc2nc(N)c3ccsc3n2)c2ccccc2S1.
What is the InChIKey of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is MGWJGTKFGZBLEO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N4OS3/c1-11-6-8-22(13-4-2-3-5-14(13)26-11)15(23)10-25-18-20-16(19)12-7-9-24-17(12)21-18/h2-5,7,9,11H,6,8,10H2,1H3,(H2,19,20,21)/t11-/m1/s1.
What are the key properties of 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 402.57 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 99792720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).