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

C16H23N5OS2 — CID 134595339

IUPAC2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C16H23N5OS2/c1-21(2)8-7-18-12(22)9-23-16-19-14(17)13-10-5-3-4-6-11(10)24-15(13)20-16/h3-9H2,1-2H3,(H,18,22)(H2,17,19,20)
InChIKeyYRKHXFWOYGXEBM-UHFFFAOYSA-N
MW365.53 g/mol
LogP1.92
Rot. Bonds6

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

2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 134595339) has the molecular formula C16H23N5OS2 and a molecular weight of 365.53 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-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID134595339
Molecular FormulaC16H23N5OS2
Molecular Weight365.53 g/mol
Exact Mass365.13
IUPAC Name2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C16H23N5OS2/c1-21(2)8-7-18-12(22)9-23-16-19-14(17)13-10-5-3-4-6-11(10)24-15(13)20-16/h3-9H2,1-2H3,(H,18,22)(H2,17,19,20)
InChIKeyYRKHXFWOYGXEBM-UHFFFAOYSA-N
XLogP1.92
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42902681
2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 6980383
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-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 29377571
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-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669576
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
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-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 18080862
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 134600427

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-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 134595339) is 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=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-(dimethylamino)ethyl]acetamide?
The InChIKey is YRKHXFWOYGXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS2/c1-21(2)8-7-18-12(22)9-23-16-19-14(17)13-10-5-3-4-6-11(10)24-15(13)20-16/h3-9H2,1-2H3,(H,18,22)(H2,17,19,20).
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-(dimethylamino)ethyl]acetamide?
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 365.53 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 134595339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).