2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide

C22H26N4OS2 — CID 29377571

IUPAC2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H26N4OS2/c1-3-13-8-7-9-14(4-2)19(13)24-17(27)12-28-22-25-20(23)18-15-10-5-6-11-16(15)29-21(18)26-22/h7-9H,3-6,10-12H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyQYDZVZSIPHTKHZ-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.01
Rot. Bonds6

About 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide

2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 29377571) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
PubChem CID29377571
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H26N4OS2/c1-3-13-8-7-9-14(4-2)19(13)24-17(27)12-28-22-25-20(23)18-15-10-5-6-11-16(15)29-21(18)26-22/h7-9H,3-6,10-12H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyQYDZVZSIPHTKHZ-UHFFFAOYSA-N
XLogP5.01
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-diethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949413
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8808844
N-(2,6-diethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135507
ethyl 2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16542170
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 134595339
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2670154
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 863621
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669576
methyl (2R)-2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8808830
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42902681
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4054441

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide (CID 29377571) is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is QYDZVZSIPHTKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-3-13-8-7-9-14(4-2)19(13)24-17(27)12-28-22-25-20(23)18-15-10-5-6-11-16(15)29-21(18)26-22/h7-9H,3-6,10-12H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide?
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 29377571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).